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

C28H38Cl2N4O3S — CID 155205855

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]-4-methylpentyl]-3,4-dichlorobenzenesulfonamide
SMILESCC(C)C[C@H](CNS(=O)(=O)c1ccc(Cl)c(Cl)c1)N1CCC(CCc2ccccc2)N2C[C@H](N)C[C@H]2C1=O
InChIInChI=1S/C28H38Cl2N4O3S/c1-19(2)14-23(17-32-38(36,37)24-10-11-25(29)26(30)16-24)33-13-12-22(9-8-20-6-4-3-5-7-20)34-18-21(31)15-27(34)28(33)35/h3-7,10-11,16,19,21-23,27,32H,8-9,12-15,17-18,31H2,1-2H3/t21-,22?,23-,27+/m1/s1
InChIKeyCHPOOINPGLYFLK-RBELJEIASA-N
MW581.61 g/mol
LogP4.32
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]-4-methylpentyl]-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]-4-methylpentyl]-3,4-dichlorobenzenesulfonamide (PubChem CID 155205855) has the molecular formula C28H38Cl2N4O3S and a molecular weight of 581.61 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]-4-methylpentyl]-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]-4-methylpentyl]-3,4-dichlorobenzenesulfonamide
PubChem CID155205855
Molecular FormulaC28H38Cl2N4O3S
Molecular Weight581.61 g/mol
Exact Mass580.20
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]-4-methylpentyl]-3,4-dichlorobenzenesulfonamide
SMILESCC(C)C[C@H](CNS(=O)(=O)c1ccc(Cl)c(Cl)c1)N1CCC(CCc2ccccc2)N2C[C@H](N)C[C@H]2C1=O
InChIInChI=1S/C28H38Cl2N4O3S/c1-19(2)14-23(17-32-38(36,37)24-10-11-25(29)26(30)16-24)33-13-12-22(9-8-20-6-4-3-5-7-20)34-18-21(31)15-27(34)28(33)35/h3-7,10-11,16,19,21-23,27,32H,8-9,12-15,17-18,31H2,1-2H3/t21-,22?,23-,27+/m1/s1
InChIKeyCHPOOINPGLYFLK-RBELJEIASA-N
XLogP4.32
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.61
LogP ≤ 54.32
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]-4-methylpentyl]-3,4-dichlorobenzenesulfonamide with MolForge

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Related Compounds

US11306098, Example 39
CID 155185750
US11306098, Example 35
CID 155185753
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
(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
(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 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?
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]-4-methylpentyl]-3,4-dichlorobenzenesulfonamide (CID 155205855) 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]-4-methylpentyl]-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]-4-methylpentyl]-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]-4-methylpentyl]-3,4-dichlorobenzenesulfonamide is CC(C)C[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]-4-methylpentyl]-3,4-dichlorobenzenesulfonamide?
The InChIKey is CHPOOINPGLYFLK-RBELJEIASA-N. The full InChI is InChI=1S/C28H38Cl2N4O3S/c1-19(2)14-23(17-32-38(36,37)24-10-11-25(29)26(30)16-24)33-13-12-22(9-8-20-6-4-3-5-7-20)34-18-21(31)15-27(34)28(33)35/h3-7,10-11,16,19,21-23,27,32H,8-9,12-15,17-18,31H2,1-2H3/t21-,22?,23-,27+/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]-4-methylpentyl]-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]-4-methylpentyl]-3,4-dichlorobenzenesulfonamide has a molecular weight of 581.61 g/mol, XLogP of 4.32, 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]-4-methylpentyl]-3,4-dichlorobenzenesulfonamide is sourced from PubChem (CID 155205855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).