tert-Butyl ((S)-5-((R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanamido)-6-oxo-6-(4-(pyridin-4-yl)piperazin-1-yl)hexyl)carbamate

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Basic information

CAS: 204693-44-7
Standard SMILES: CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)[C@H](N)Cc1cc(Br)c(O)c(Br)c1)C(=O)N1CCN(c2ccncc2)CC1
InChIKey: BIIQEMGIHKZLOH-RPWUZVMVSA-N
Molecular formula: C29H40Br2N6O5
Average molar mass: 712.5 g/mol
Monoisotopic mass: 710.14269

Names & identifiers

Preferred name: tert-Butyl ((S)-5-((R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanamido)-6-oxo-6-(4-(pyridin-4-yl)piperazin-1-yl)hexyl)carbamate
IUPAC: tert-butyl N-[(5S)-5-[[(2R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoyl]amino]-6-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)hexyl]carbamate

Names & synonyms

204693-44-7tert-Butyl ((S)-5-((R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanamido)-6-oxo-6-(4-(pyridin-4-yl)piperazin-1-yl)hexyl)carbamateCarbamic acid, [5-[[2-amino-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropyl]amino]-6-oxo-6-[4-(4-pyridinyl)-1-piperazinyl]hexyl]-, 1,1-dimethylethyl ester, [S-(R*,S*)]-tert-butyl N-[(5S)-5-[[(2R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoyl]amino]-6-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)hexyl]carbamateSCHEMBL3962019BIIQEMGIHKZLOH-RPWUZVMVSA-NDTXSID501099465CS-B1633AKOS037650671CS-151571-[N2-(3,5-dibromo-D-tyrosyl)-N6-(1,1-dimethylethoxycarbonyl)-L-lysyl]-4-(4-pyridinyl)-piperazineCarbamic acid, [5-[[2-amino-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropyl]amino]-6-oxo-6-[4-(4-pyridinyl)-1-piperazinyl]hexyl]-, 1,1-dimethylethyl ester, [S-(R*,S*)]- (9CI)

Show more names

tert-Butyl((S)-5-((R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanamido)-6-oxo-6-(4-(pyridin-4-yl)piperazin-1-yl)hexyl)carbamate

Database identifiers

CAS: 204693-44-7
PubChem CID: 11686293
DTXSID: DTXSID501099465

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 150 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 8
Rotatable bonds: 13
Heavy atoms: 42
Formal charge: 0
Complexity: 867

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