(2R)-2-[(8R,9aS)-8-acetamido-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)methyl]-4-methylpentanamide;hydrochloride

C31H41Cl3N4O3 — CID 155164391

IUPAC(2R)-2-[(8R,9aS)-8-acetamido-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)methyl]-4-methylpentanamide;hydrochloride
SMILESCC(=O)N[C@@H]1C[C@H]2C(=O)N([C@H](CC(C)C)C(=O)NCc3ccc(Cl)c(Cl)c3)CCC(CCc3ccccc3)N2C1.Cl
InChIInChI=1S/C31H40Cl2N4O3.ClH/c1-20(2)15-28(30(39)34-18-23-10-12-26(32)27(33)16-23)36-14-13-25(11-9-22-7-5-4-6-8-22)37-19-24(35-21(3)38)17-29(37)31(36)40;/h4-8,10,12,16,20,24-25,28-29H,9,11,13-15,17-19H2,1-3H3,(H,34,39)(H,35,38);1H/t24-,25?,28-,29+;/m1./s1
InChIKeyIPEDIHQXOITDPW-UVPLSREKSA-N
MW624.05 g/mol
LogP5.26
Rot. Bonds10

About (2R)-2-[(8R,9aS)-8-acetamido-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)methyl]-4-methylpentanamide;hydrochloride

(2R)-2-[(8R,9aS)-8-acetamido-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)methyl]-4-methylpentanamide;hydrochloride (PubChem CID 155164391) has the molecular formula C31H41Cl3N4O3 and a molecular weight of 624.05 g/mol. Its IUPAC name is (2R)-2-[(8R,9aS)-8-acetamido-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)methyl]-4-methylpentanamide;hydrochloride.

Molecular Properties

Compound Name(2R)-2-[(8R,9aS)-8-acetamido-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)methyl]-4-methylpentanamide;hydrochloride
PubChem CID155164391
Molecular FormulaC31H41Cl3N4O3
Molecular Weight624.05 g/mol
Exact Mass622.22
IUPAC Name(2R)-2-[(8R,9aS)-8-acetamido-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)methyl]-4-methylpentanamide;hydrochloride
SMILESCC(=O)N[C@@H]1C[C@H]2C(=O)N([C@H](CC(C)C)C(=O)NCc3ccc(Cl)c(Cl)c3)CCC(CCc3ccccc3)N2C1.Cl
InChIInChI=1S/C31H40Cl2N4O3.ClH/c1-20(2)15-28(30(39)34-18-23-10-12-26(32)27(33)16-23)36-14-13-25(11-9-22-7-5-4-6-8-22)37-19-24(35-21(3)38)17-29(37)31(36)40;/h4-8,10,12,16,20,24-25,28-29H,9,11,13-15,17-19H2,1-3H3,(H,34,39)(H,35,38);1H/t24-,25?,28-,29+;/m1./s1
InChIKeyIPEDIHQXOITDPW-UVPLSREKSA-N
XLogP5.26
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.05
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[(8R,9aS)-8-acetamido-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)methyl]-4-methylpentanamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(8R,9aS)-8-acetamido-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)methyl]-4-methylpentanamide;hydrochloride?
The IUPAC name of (2R)-2-[(8R,9aS)-8-acetamido-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)methyl]-4-methylpentanamide;hydrochloride (CID 155164391) is (2R)-2-[(8R,9aS)-8-acetamido-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)methyl]-4-methylpentanamide;hydrochloride.
What is the SMILES notation for (2R)-2-[(8R,9aS)-8-acetamido-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)methyl]-4-methylpentanamide;hydrochloride?
The canonical SMILES for (2R)-2-[(8R,9aS)-8-acetamido-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)methyl]-4-methylpentanamide;hydrochloride is CC(=O)N[C@@H]1C[C@H]2C(=O)N([C@H](CC(C)C)C(=O)NCc3ccc(Cl)c(Cl)c3)CCC(CCc3ccccc3)N2C1.Cl.
What is the InChIKey of (2R)-2-[(8R,9aS)-8-acetamido-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)methyl]-4-methylpentanamide;hydrochloride?
The InChIKey is IPEDIHQXOITDPW-UVPLSREKSA-N. The full InChI is InChI=1S/C31H40Cl2N4O3.ClH/c1-20(2)15-28(30(39)34-18-23-10-12-26(32)27(33)16-23)36-14-13-25(11-9-22-7-5-4-6-8-22)37-19-24(35-21(3)38)17-29(37)31(36)40;/h4-8,10,12,16,20,24-25,28-29H,9,11,13-15,17-19H2,1-3H3,(H,34,39)(H,35,38);1H/t24-,25?,28-,29+;/m1./s1.
What are the key properties of (2R)-2-[(8R,9aS)-8-acetamido-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)methyl]-4-methylpentanamide;hydrochloride?
(2R)-2-[(8R,9aS)-8-acetamido-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)methyl]-4-methylpentanamide;hydrochloride has a molecular weight of 624.05 g/mol, XLogP of 5.26, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(8R,9aS)-8-acetamido-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)methyl]-4-methylpentanamide;hydrochloride is sourced from PubChem (CID 155164391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).