N-[(2R)-2-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]pentyl]-3,4-dichlorobenzenesulfonamide

C27H36Cl2N4O3S — CID 155185742

IUPACN-[(2R)-2-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]pentyl]-3,4-dichlorobenzenesulfonamide
SMILESCCC[C@H](CNS(=O)(=O)c1ccc(Cl)c(Cl)c1)N1CCC(CCc2ccccc2)N2C[C@H](N)C[C@H]2C1=O
InChIInChI=1S/C27H36Cl2N4O3S/c1-2-6-22(17-31-37(35,36)23-11-12-24(28)25(29)16-23)32-14-13-21(10-9-19-7-4-3-5-8-19)33-18-20(30)15-26(33)27(32)34/h3-5,7-8,11-12,16,20-22,26,31H,2,6,9-10,13-15,17-18,30H2,1H3/t20-,21?,22-,26+/m1/s1
InChIKeyTYPKOBPCYCCKDA-ZOCOFKDDSA-N
MW567.58 g/mol
LogP4.08
Rot. Bonds10

About N-[(2R)-2-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]pentyl]-3,4-dichlorobenzenesulfonamide

N-[(2R)-2-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]pentyl]-3,4-dichlorobenzenesulfonamide (PubChem CID 155185742) has the molecular formula C27H36Cl2N4O3S and a molecular weight of 567.58 g/mol. Its IUPAC name is N-[(2R)-2-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]pentyl]-3,4-dichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]pentyl]-3,4-dichlorobenzenesulfonamide
PubChem CID155185742
Molecular FormulaC27H36Cl2N4O3S
Molecular Weight567.58 g/mol
Exact Mass566.19
IUPAC NameN-[(2R)-2-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]pentyl]-3,4-dichlorobenzenesulfonamide
SMILESCCC[C@H](CNS(=O)(=O)c1ccc(Cl)c(Cl)c1)N1CCC(CCc2ccccc2)N2C[C@H](N)C[C@H]2C1=O
InChIInChI=1S/C27H36Cl2N4O3S/c1-2-6-22(17-31-37(35,36)23-11-12-24(28)25(29)16-23)32-14-13-21(10-9-19-7-4-3-5-8-19)33-18-20(30)15-26(33)27(32)34/h3-5,7-8,11-12,16,20-22,26,31H,2,6,9-10,13-15,17-18,30H2,1H3/t20-,21?,22-,26+/m1/s1
InChIKeyTYPKOBPCYCCKDA-ZOCOFKDDSA-N
XLogP4.08
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.58
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2R)-2-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]pentyl]-3,4-dichlorobenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]pentyl]-3,4-dichlorobenzenesulfonamide?
The IUPAC name of N-[(2R)-2-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]pentyl]-3,4-dichlorobenzenesulfonamide (CID 155185742) is N-[(2R)-2-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]pentyl]-3,4-dichlorobenzenesulfonamide.
What is the SMILES notation for N-[(2R)-2-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]pentyl]-3,4-dichlorobenzenesulfonamide?
The canonical SMILES for N-[(2R)-2-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]pentyl]-3,4-dichlorobenzenesulfonamide is CCC[C@H](CNS(=O)(=O)c1ccc(Cl)c(Cl)c1)N1CCC(CCc2ccccc2)N2C[C@H](N)C[C@H]2C1=O.
What is the InChIKey of N-[(2R)-2-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]pentyl]-3,4-dichlorobenzenesulfonamide?
The InChIKey is TYPKOBPCYCCKDA-ZOCOFKDDSA-N. The full InChI is InChI=1S/C27H36Cl2N4O3S/c1-2-6-22(17-31-37(35,36)23-11-12-24(28)25(29)16-23)32-14-13-21(10-9-19-7-4-3-5-8-19)33-18-20(30)15-26(33)27(32)34/h3-5,7-8,11-12,16,20-22,26,31H,2,6,9-10,13-15,17-18,30H2,1H3/t20-,21?,22-,26+/m1/s1.
What are the key properties of N-[(2R)-2-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]pentyl]-3,4-dichlorobenzenesulfonamide?
N-[(2R)-2-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]pentyl]-3,4-dichlorobenzenesulfonamide has a molecular weight of 567.58 g/mol, XLogP of 4.08, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[(8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]pentyl]-3,4-dichlorobenzenesulfonamide is sourced from PubChem (CID 155185742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).