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

C28H39Cl3N4O3S — CID 166628413

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;hydrochloride
SMILESCC(C)C[C@H](CNS(=O)(=O)c1ccc(Cl)c(Cl)c1)N1CCC(CCc2ccccc2)N2C[C@H](N)C[C@H]2C1=O.Cl
InChIInChI=1S/C28H38Cl2N4O3S.ClH/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;1H/t21-,22?,23-,27+;/m1./s1
InChIKeyXIYXJVKURVSUOF-XEQLSOBMSA-N
MW618.07 g/mol
LogP4.74
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;hydrochloride

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 (PubChem CID 166628413) has the molecular formula C28H39Cl3N4O3S and a molecular weight of 618.07 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;hydrochloride.

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;hydrochloride
PubChem CID166628413
Molecular FormulaC28H39Cl3N4O3S
Molecular Weight618.07 g/mol
Exact Mass616.18
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;hydrochloride
SMILESCC(C)C[C@H](CNS(=O)(=O)c1ccc(Cl)c(Cl)c1)N1CCC(CCc2ccccc2)N2C[C@H](N)C[C@H]2C1=O.Cl
InChIInChI=1S/C28H38Cl2N4O3S.ClH/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;1H/t21-,22?,23-,27+;/m1./s1
InChIKeyXIYXJVKURVSUOF-XEQLSOBMSA-N
XLogP4.74
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.07
LogP ≤ 54.74
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;hydrochloride with MolForge

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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
(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;hydrochloride?
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;hydrochloride (CID 166628413) 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;hydrochloride.
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;hydrochloride?
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;hydrochloride 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.Cl.
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;hydrochloride?
The InChIKey is XIYXJVKURVSUOF-XEQLSOBMSA-N. The full InChI is InChI=1S/C28H38Cl2N4O3S.ClH/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;1H/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;hydrochloride?
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 has a molecular weight of 618.07 g/mol, XLogP of 4.74, 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;hydrochloride is sourced from PubChem (CID 166628413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).