(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

C28H39ClN4O4S — CID 166634253

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-(benzenesulfonyl)-4-methylpentanamide;hydrochloride
SMILESCC(C)C[C@H](C(=O)NS(=O)(=O)c1ccccc1)N1CCC(CCc2ccccc2)N2C[C@H](N)C[C@H]2C1=O.Cl
InChIInChI=1S/C28H38N4O4S.ClH/c1-20(2)17-25(27(33)30-37(35,36)24-11-7-4-8-12-24)31-16-15-23(14-13-21-9-5-3-6-10-21)32-19-22(29)18-26(32)28(31)34;/h3-12,20,22-23,25-26H,13-19,29H2,1-2H3,(H,30,33);1H/t22-,23?,25-,26+;/m1./s1
InChIKeyGINJWBRLFMNJGE-LGHLTZBCSA-N
MW563.16 g/mol
LogP2.96
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-(benzenesulfonyl)-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-(benzenesulfonyl)-4-methylpentanamide;hydrochloride (PubChem CID 166634253) has the molecular formula C28H39ClN4O4S and a molecular weight of 563.16 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-(benzenesulfonyl)-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-(benzenesulfonyl)-4-methylpentanamide;hydrochloride
PubChem CID166634253
Molecular FormulaC28H39ClN4O4S
Molecular Weight563.16 g/mol
Exact Mass562.24
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-(benzenesulfonyl)-4-methylpentanamide;hydrochloride
SMILESCC(C)C[C@H](C(=O)NS(=O)(=O)c1ccccc1)N1CCC(CCc2ccccc2)N2C[C@H](N)C[C@H]2C1=O.Cl
InChIInChI=1S/C28H38N4O4S.ClH/c1-20(2)17-25(27(33)30-37(35,36)24-11-7-4-8-12-24)31-16-15-23(14-13-21-9-5-3-6-10-21)32-19-22(29)18-26(32)28(31)34;/h3-12,20,22-23,25-26H,13-19,29H2,1-2H3,(H,30,33);1H/t22-,23?,25-,26+;/m1./s1
InChIKeyGINJWBRLFMNJGE-LGHLTZBCSA-N
XLogP2.96
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.16
LogP ≤ 52.96
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-(benzenesulfonyl)-4-methylpentanamide;hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

1-Aza-2-oxobicyclo[5.3.0]decane scaffold, 24a
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1-Aza-2-oxobicyclo[5.3.0]decane scaffold, 24b
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(S)-N-propyl-1-(1-tosylpiperidine-4-carbonyl)pyrrolidine-2-carboxamide
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1-({1-[(4-methylphenyl)sulfonyl]piperidin-4-yl}carbonyl)-D-prolyl-L-leucylglycinamide
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(2S,4S)-4-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]-N-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride
CID 90656558
(2S,4S)-4-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-N-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide;hydrochloride
CID 90656586
US11306098, Example 39
CID 155185750
US11306098, Example 35
CID 155185753
US11306098, Example 23
CID 155185819
US11583538, Example 81
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US11306098, Example 40
CID 164607405

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-(benzenesulfonyl)-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-(benzenesulfonyl)-4-methylpentanamide;hydrochloride (CID 166634253) 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-(benzenesulfonyl)-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-(benzenesulfonyl)-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-(benzenesulfonyl)-4-methylpentanamide;hydrochloride is CC(C)C[C@H](C(=O)NS(=O)(=O)c1ccccc1)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-(benzenesulfonyl)-4-methylpentanamide;hydrochloride?
The InChIKey is GINJWBRLFMNJGE-LGHLTZBCSA-N. The full InChI is InChI=1S/C28H38N4O4S.ClH/c1-20(2)17-25(27(33)30-37(35,36)24-11-7-4-8-12-24)31-16-15-23(14-13-21-9-5-3-6-10-21)32-19-22(29)18-26(32)28(31)34;/h3-12,20,22-23,25-26H,13-19,29H2,1-2H3,(H,30,33);1H/t22-,23?,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-(benzenesulfonyl)-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-(benzenesulfonyl)-4-methylpentanamide;hydrochloride has a molecular weight of 563.16 g/mol, XLogP of 2.96, 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-(benzenesulfonyl)-4-methylpentanamide;hydrochloride is sourced from PubChem (CID 166634253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).