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

C28H35Cl3N4O6S — CID 166626490

IUPACmethyl (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
SMILESCOC(=O)CCC(C(=O)NS(=O)(=O)c1ccc(Cl)c(Cl)c1)N1CCC(CCc2ccccc2)N2C[C@H](N)C[C@H]2C1=O.Cl
InChIInChI=1S/C28H34Cl2N4O6S.ClH/c1-40-26(35)12-11-24(27(36)32-41(38,39)21-9-10-22(29)23(30)16-21)33-14-13-20(8-7-18-5-3-2-4-6-18)34-17-19(31)15-25(34)28(33)37;/h2-6,9-10,16,19-20,24-25H,7-8,11-15,17,31H2,1H3,(H,32,36);1H/t19-,20?,24?,25+;/m1./s1
InChIKeySUCSCAHWMWFAIP-UMVGGOHYSA-N
MW662.04 g/mol
LogP3.18
Rot. Bonds10

About 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

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 (PubChem CID 166626490) has the molecular formula C28H35Cl3N4O6S and a molecular weight of 662.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID166626490
Molecular FormulaC28H35Cl3N4O6S
Molecular Weight662.04 g/mol
Exact Mass660.13
IUPAC Namemethyl (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
SMILESCOC(=O)CCC(C(=O)NS(=O)(=O)c1ccc(Cl)c(Cl)c1)N1CCC(CCc2ccccc2)N2C[C@H](N)C[C@H]2C1=O.Cl
InChIInChI=1S/C28H34Cl2N4O6S.ClH/c1-40-26(35)12-11-24(27(36)32-41(38,39)21-9-10-22(29)23(30)16-21)33-14-13-20(8-7-18-5-3-2-4-6-18)34-17-19(31)15-25(34)28(33)37;/h2-6,9-10,16,19-20,24-25H,7-8,11-15,17,31H2,1H3,(H,32,36);1H/t19-,20?,24?,25+;/m1./s1
InChIKeySUCSCAHWMWFAIP-UMVGGOHYSA-N
XLogP3.18
TPSA139.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.04
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CCC(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 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?
The InChIKey is SUCSCAHWMWFAIP-UMVGGOHYSA-N. The full InChI is InChI=1S/C28H34Cl2N4O6S.ClH/c1-40-26(35)12-11-24(27(36)32-41(38,39)21-9-10-22(29)23(30)16-21)33-14-13-20(8-7-18-5-3-2-4-6-18)34-17-19(31)15-25(34)28(33)37;/h2-6,9-10,16,19-20,24-25H,7-8,11-15,17,31H2,1H3,(H,32,36);1H/t19-,20?,24?,25+;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 662.04 g/mol, XLogP of 3.18, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166626490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).