(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]-N-(3,4-dichlorophenyl)sulfonylpentanamide

C27H34Cl2N4O4S — CID 164607405

IUPAC(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]-N-(3,4-dichlorophenyl)sulfonylpentanamide
SMILESCCCC(C(=O)NS(=O)(=O)c1ccc(Cl)c(Cl)c1)N1CCC(CCc2ccccc2)N2C[C@H](N)C[C@H]2C1=O
InChIInChI=1S/C27H34Cl2N4O4S/c1-2-6-24(26(34)31-38(36,37)21-11-12-22(28)23(29)16-21)32-14-13-20(10-9-18-7-4-3-5-8-18)33-17-19(30)15-25(33)27(32)35/h3-5,7-8,11-12,16,19-20,24-25H,2,6,9-10,13-15,17,30H2,1H3,(H,31,34)/t19-,20?,24?,25+/m1/s1
InChIKeyXSPHLWSMIYIJDJ-MUOCTVNQSA-N
MW581.57 g/mol
LogP3.60
Rot. Bonds9

About (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]-N-(3,4-dichlorophenyl)sulfonylpentanamide

(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]-N-(3,4-dichlorophenyl)sulfonylpentanamide (PubChem CID 164607405) has the molecular formula C27H34Cl2N4O4S and a molecular weight of 581.57 g/mol. Its IUPAC name is (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]-N-(3,4-dichlorophenyl)sulfonylpentanamide.

Molecular Properties

Compound Name(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]-N-(3,4-dichlorophenyl)sulfonylpentanamide
PubChem CID164607405
Molecular FormulaC27H34Cl2N4O4S
Molecular Weight581.57 g/mol
Exact Mass580.17
IUPAC Name(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]-N-(3,4-dichlorophenyl)sulfonylpentanamide
SMILESCCCC(C(=O)NS(=O)(=O)c1ccc(Cl)c(Cl)c1)N1CCC(CCc2ccccc2)N2C[C@H](N)C[C@H]2C1=O
InChIInChI=1S/C27H34Cl2N4O4S/c1-2-6-24(26(34)31-38(36,37)21-11-12-22(28)23(29)16-21)32-14-13-20(10-9-18-7-4-3-5-8-18)33-17-19(30)15-25(33)27(32)35/h3-5,7-8,11-12,16,19-20,24-25H,2,6,9-10,13-15,17,30H2,1H3,(H,31,34)/t19-,20?,24?,25+/m1/s1
InChIKeyXSPHLWSMIYIJDJ-MUOCTVNQSA-N
XLogP3.60
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.57
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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]-N-(3,4-dichlorophenyl)sulfonylpentanamide with MolForge

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Launch Full Analysis

Related Compounds

US11306098, Example 39
CID 155185750
US11306098, Example 35
CID 155185753
US11583538, Example 81
CID 155205855
US11583538, Example 83
CID 155768119
US11583538, Example 101
CID 156035085
US11583538, Example 132
CID 156035092
US11583538, Example 133
CID 156035176
methyl (4R)-4-[(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]-5-[(3,4-dichlorophenyl)sulfonylamino]-5-oxopentanoate;hydrochloride
CID 166626490
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]-4-methylpentyl]-3,4-dichlorobenzenesulfonamide;hydrochloride
CID 166628413
(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]-N-(3,4-dichlorophenyl)sulfonyl-4-methylpentanamide;hydrochloride
CID 166629129
(8R,9aS)-8-amino-2-[(3R)-1-(3,4-dichlorophenyl)sulfonylpiperidin-3-yl]-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one;formic acid
CID 166630018
(8R,9aS)-8-amino-2-[(3S)-1-(3,4-dichlorophenyl)sulfonylpiperidin-3-yl]-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one;formic acid
CID 166630859

Frequently Asked Questions

What is the IUPAC name of (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]-N-(3,4-dichlorophenyl)sulfonylpentanamide?
The IUPAC name of (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]-N-(3,4-dichlorophenyl)sulfonylpentanamide (CID 164607405) is (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]-N-(3,4-dichlorophenyl)sulfonylpentanamide.
What is the SMILES notation for (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]-N-(3,4-dichlorophenyl)sulfonylpentanamide?
The canonical SMILES for (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]-N-(3,4-dichlorophenyl)sulfonylpentanamide is CCCC(C(=O)NS(=O)(=O)c1ccc(Cl)c(Cl)c1)N1CCC(CCc2ccccc2)N2C[C@H](N)C[C@H]2C1=O.
What is the InChIKey of (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]-N-(3,4-dichlorophenyl)sulfonylpentanamide?
The InChIKey is XSPHLWSMIYIJDJ-MUOCTVNQSA-N. The full InChI is InChI=1S/C27H34Cl2N4O4S/c1-2-6-24(26(34)31-38(36,37)21-11-12-22(28)23(29)16-21)32-14-13-20(10-9-18-7-4-3-5-8-18)33-17-19(30)15-25(33)27(32)35/h3-5,7-8,11-12,16,19-20,24-25H,2,6,9-10,13-15,17,30H2,1H3,(H,31,34)/t19-,20?,24?,25+/m1/s1.
What are the key properties of (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]-N-(3,4-dichlorophenyl)sulfonylpentanamide?
(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]-N-(3,4-dichlorophenyl)sulfonylpentanamide has a molecular weight of 581.57 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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]-N-(3,4-dichlorophenyl)sulfonylpentanamide is sourced from PubChem (CID 164607405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).