Methyl N-(3-(bis(2-chloroethyl)amino)-N-(N2-(N2-(3-(bis(2-chloroethyl)amino)-3-phenyl-L-alanyl)-L-arginyl)-L-lysyl)-3-phenyl-L-alanyl)-L-histidinate tetrahydrochloride
Basic information
- CAS
84434-76-4- Standard SMILES
COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)C(c1ccccc1)N(CCCl)CCCl)C(c1ccccc1)N(CCCl)CCCl.Cl.Cl.Cl.Cl- InChIKey
WZMQAISEUROBGG-HMODHKKSSA-N- Molecular formula
- C45H71Cl8N13O6
- Average molar mass
- 1,173.7 g/mol
- Monoisotopic mass
- 1,169.315849
Names & identifiers
- Preferred name
- Methyl N-(3-(bis(2-chloroethyl)amino)-N-(N2-(N2-(3-(bis(2-chloroethyl)amino)-3-phenyl-L-alanyl)-L-arginyl)-L-lysyl)-3-phenyl-L-alanyl)-L-histidinate tetrahydrochloride
- IUPAC
- methyl (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-[bis(2-chloroethyl)amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-[bis(2-chloroethyl)amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoate;tetrahydrochloride
- English name
- methyl N-[3-[bis(2-chloroethyl)amino]-N-[N2-[N2-[3-[bis(2-chloroethyl)amino]-3-phenyl-L-alanyl]-L-arginyl]-L-lysyl]-3-phenyl-L-alanyl]-L-histidinate tetrahydrochloride
- Molecular formula
- C45H71Cl8N13O6
- Molecular weight
- 1173.75274
Names & synonyms
EINECS 282-876-684434-76-4Methyl N-(3-(bis(2-chloroethyl)amino)-N-(N2-(N2-(3-(bis(2-chloroethyl)amino)-3-phenyl-L-alanyl)-L-arginyl)-L-lysyl)-3-phenyl-L-alanyl)-L-histidinate tetrahydrochlorideL-Histidine, N-(3-(bis(2-chloroethyl)amino)-N-(N2-(N2-(3-(bis(2-chloroethyl)amino)-L-phenylalanyl)-L-arginyl)-L-lysyl)-L-phenylalanyl)-, methyl ester, tetrahydrochlorideWZMQAISEUROBGG-CCDFYQNOSA-NNS00060290methyl N-[3-[bis(2-chloroethyl)amino]-N-[N2-[N2-[3-[bis(2-chloroethyl)amino]-3-phenyl-L-alanyl]-L-arginyl]-L-lysyl]-3-phenyl-L-alanyl]-L-histidinate tetrahydrochloride
Database identifiers
- CAS
84434-76-4- PubChem CID
- 44150367
- EC Number
- 282-876-6
Properties
Computed structural properties
- Topological polar surface area
- 294 Ų
- Hydrogen bond donors
- 13
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 34
- Heavy atoms
- 72
- Formal charge
- 0
- Complexity
- 1,520
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