11H-10,7:17,14-Dinitrilo-7H-pyrrolo(2,1-i)(1,17,4,7,10,13,20)dithiapentaazacyclotricosine-6-propanamide, 1,2,3,4,5,6,12,13,18,19,20,21,23,24,25,25a-hexadecahydro-20-(1-methylethyl)-3-(2-methylpropyl)-1,4,11,18,21-pentaoxo-, (3S-(3R,6R,20R,25aR))-

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Basic information

CAS: 80387-90-2
Standard SMILES: CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)NC(=O)c2csc(n2)CNC(=O)c2csc(n2)[C@H](CCC(N)=O)NC1=O
InChIKey: ATCVYMAKQRUVDS-DOAHWQAKSA-N
Molecular formula: C29H40N8O6S2
Average molar mass: 660.8 g/mol
Monoisotopic mass: 660.25122337

Names & identifiers

Preferred name: 11H-10,7:17,14-Dinitrilo-7H-pyrrolo(2,1-i)(1,17,4,7,10,13,20)dithiapentaazacyclotricosine-6-propanamide, 1,2,3,4,5,6,12,13,18,19,20,21,23,24,25,25a-hexadecahydro-20-(1-methylethyl)-3-(2-methylpropyl)-1,4,11,18,21-pentaoxo-, (3S-(3R*,6R*,20R*,25aR*))-
IUPAC: 3-[(11R,17S,20S,23S)-20-(2-methylpropyl)-2,9,12,18,21-pentaoxo-11-propan-2-yl-6,25-dithia-3,10,13,19,22,27,28-heptazatetracyclo[22.2.1.15,8.013,17]octacosa-1(26),5(28),7,24(27)-tetraen-23-yl]propanamide

Names & synonyms

11H-10,7:17,14-Dinitrilo-7H-pyrrolo(2,1-i)(1,17,4,7,10,13,20)dithiapentaazacyclotricosine-6-propanamide, 1,2,3,4,5,6,12,13,18,19,20,21,23,24,25,25a-hexadecahydro-20-(1-methylethyl)-3-(2-methylpropyl)-1,4,11,18,21-pentaoxo-, (3S,6S,20S,25aS)-11H-10,7:17,14-Dinitrilo-7H-pyrrolo(2,1-i)(1,17,4,7,10,13,20)dithiapentaazacyclotricosine-6-propanamide, 1,2,3,4,5,6,12,13,18,19,20,21,23,24,25,25a-hexadecahydro-20-(1-methylethyl)-3-(2-methylpropyl)-1,4,11,18,21-pentaoxo-, (3S-(3R*,6R*,20R*,25aR*))-

Database identifiers

CAS: 80387-90-2
PubChem CID: 129010961

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 262 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 10
Rotatable bonds: 6
Heavy atoms: 45
Formal charge: 0
Complexity: 1,140

Related reactions

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Compound notes

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