(2R)-2-[(8R,9aS)-8-amino-5-benzyl-1-oxo-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

C28H37Cl3N4O2 — CID 166629841

IUPAC(2R)-2-[(8R,9aS)-8-amino-5-benzyl-1-oxo-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(C)C[C@H](C(=O)NCc1ccc(Cl)c(Cl)c1)N1CCC(Cc2ccccc2)N2C[C@H](N)C[C@H]2C1=O.Cl
InChIInChI=1S/C28H36Cl2N4O2.ClH/c1-18(2)12-25(27(35)32-16-20-8-9-23(29)24(30)14-20)33-11-10-22(13-19-6-4-3-5-7-19)34-17-21(31)15-26(34)28(33)36;/h3-9,14,18,21-22,25-26H,10-13,15-17,31H2,1-2H3,(H,32,35);1H/t21-,22?,25-,26+;/m1./s1
InChIKeyUXVMNWFGCDHCAG-LEUVDDQCSA-N
MW567.99 g/mol
LogP4.69
Rot. Bonds8

About (2R)-2-[(8R,9aS)-8-amino-5-benzyl-1-oxo-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-amino-5-benzyl-1-oxo-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 166629841) has the molecular formula C28H37Cl3N4O2 and a molecular weight of 567.99 g/mol. Its IUPAC name is (2R)-2-[(8R,9aS)-8-amino-5-benzyl-1-oxo-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-amino-5-benzyl-1-oxo-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 CID166629841
Molecular FormulaC28H37Cl3N4O2
Molecular Weight567.99 g/mol
Exact Mass566.20
IUPAC Name(2R)-2-[(8R,9aS)-8-amino-5-benzyl-1-oxo-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(C)C[C@H](C(=O)NCc1ccc(Cl)c(Cl)c1)N1CCC(Cc2ccccc2)N2C[C@H](N)C[C@H]2C1=O.Cl
InChIInChI=1S/C28H36Cl2N4O2.ClH/c1-18(2)12-25(27(35)32-16-20-8-9-23(29)24(30)14-20)33-11-10-22(13-19-6-4-3-5-7-19)34-17-21(31)15-26(34)28(33)36;/h3-9,14,18,21-22,25-26H,10-13,15-17,31H2,1-2H3,(H,32,35);1H/t21-,22?,25-,26+;/m1./s1
InChIKeyUXVMNWFGCDHCAG-LEUVDDQCSA-N
XLogP4.69
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.99
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[(8R,9aS)-8-amino-5-benzyl-1-oxo-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-amino-5-benzyl-1-oxo-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-amino-5-benzyl-1-oxo-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 166629841) is (2R)-2-[(8R,9aS)-8-amino-5-benzyl-1-oxo-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-amino-5-benzyl-1-oxo-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-amino-5-benzyl-1-oxo-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(C)C[C@H](C(=O)NCc1ccc(Cl)c(Cl)c1)N1CCC(Cc2ccccc2)N2C[C@H](N)C[C@H]2C1=O.Cl.
What is the InChIKey of (2R)-2-[(8R,9aS)-8-amino-5-benzyl-1-oxo-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 UXVMNWFGCDHCAG-LEUVDDQCSA-N. The full InChI is InChI=1S/C28H36Cl2N4O2.ClH/c1-18(2)12-25(27(35)32-16-20-8-9-23(29)24(30)14-20)33-11-10-22(13-19-6-4-3-5-7-19)34-17-21(31)15-26(34)28(33)36;/h3-9,14,18,21-22,25-26H,10-13,15-17,31H2,1-2H3,(H,32,35);1H/t21-,22?,25-,26+;/m1./s1.
What are the key properties of (2R)-2-[(8R,9aS)-8-amino-5-benzyl-1-oxo-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-amino-5-benzyl-1-oxo-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 567.99 g/mol, XLogP of 4.69, 8 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-amino-5-benzyl-1-oxo-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 166629841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).