(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

C28H37Cl3N4O4S — CID 166629129

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)sulfonyl-4-methylpentanamide;hydrochloride
SMILESCC(C)C[C@H](C(=O)NS(=O)(=O)c1ccc(Cl)c(Cl)c1)N1CCC(CCc2ccccc2)N2C[C@H](N)C[C@H]2C1=O.Cl
InChIInChI=1S/C28H36Cl2N4O4S.ClH/c1-18(2)14-25(27(35)32-39(37,38)22-10-11-23(29)24(30)16-22)33-13-12-21(9-8-19-6-4-3-5-7-19)34-17-20(31)15-26(34)28(33)36;/h3-7,10-11,16,18,20-21,25-26H,8-9,12-15,17,31H2,1-2H3,(H,32,35);1H/t20-,21?,25-,26+;/m1./s1
InChIKeyANGFQMQOJQWUIG-FRBLROAKSA-N
MW632.05 g/mol
LogP4.27
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)sulfonyl-4-methylpentanamide;hydrochloride

(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 (PubChem CID 166629129) has the molecular formula C28H37Cl3N4O4S and a molecular weight of 632.05 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)sulfonyl-4-methylpentanamide;hydrochloride.

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)sulfonyl-4-methylpentanamide;hydrochloride
PubChem CID166629129
Molecular FormulaC28H37Cl3N4O4S
Molecular Weight632.05 g/mol
Exact Mass630.16
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)sulfonyl-4-methylpentanamide;hydrochloride
SMILESCC(C)C[C@H](C(=O)NS(=O)(=O)c1ccc(Cl)c(Cl)c1)N1CCC(CCc2ccccc2)N2C[C@H](N)C[C@H]2C1=O.Cl
InChIInChI=1S/C28H36Cl2N4O4S.ClH/c1-18(2)14-25(27(35)32-39(37,38)22-10-11-23(29)24(30)16-22)33-13-12-21(9-8-19-6-4-3-5-7-19)34-17-20(31)15-26(34)28(33)36;/h3-7,10-11,16,18,20-21,25-26H,8-9,12-15,17,31H2,1-2H3,(H,32,35);1H/t20-,21?,25-,26+;/m1./s1
InChIKeyANGFQMQOJQWUIG-FRBLROAKSA-N
XLogP4.27
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.05
LogP ≤ 54.27
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)sulfonyl-4-methylpentanamide;hydrochloride 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
US11306098, Example 40
CID 164607405
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
(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
(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-(benzenesulfonyl)-4-methylpentanamide;hydrochloride
CID 166634253

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)sulfonyl-4-methylpentanamide;hydrochloride?
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)sulfonyl-4-methylpentanamide;hydrochloride (CID 166629129) 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)sulfonyl-4-methylpentanamide;hydrochloride.
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)sulfonyl-4-methylpentanamide;hydrochloride?
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)sulfonyl-4-methylpentanamide;hydrochloride is CC(C)C[C@H](C(=O)NS(=O)(=O)c1ccc(Cl)c(Cl)c1)N1CCC(CCc2ccccc2)N2C[C@H](N)C[C@H]2C1=O.Cl.
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)sulfonyl-4-methylpentanamide;hydrochloride?
The InChIKey is ANGFQMQOJQWUIG-FRBLROAKSA-N. The full InChI is InChI=1S/C28H36Cl2N4O4S.ClH/c1-18(2)14-25(27(35)32-39(37,38)22-10-11-23(29)24(30)16-22)33-13-12-21(9-8-19-6-4-3-5-7-19)34-17-20(31)15-26(34)28(33)36;/h3-7,10-11,16,18,20-21,25-26H,8-9,12-15,17,31H2,1-2H3,(H,32,35);1H/t20-,21?,25-,26+;/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)sulfonyl-4-methylpentanamide;hydrochloride?
(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 has a molecular weight of 632.05 g/mol, XLogP of 4.27, 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)sulfonyl-4-methylpentanamide;hydrochloride is sourced from PubChem (CID 166629129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).