(2R)-2-[(8R,9aS)-8-amino-5-[2-(4-chlorophenyl)ethyl]-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

C29H37Cl3N4O2 — CID 155185724

IUPAC(2R)-2-[(8R,9aS)-8-amino-5-[2-(4-chlorophenyl)ethyl]-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
SMILESCC(C)C[C@H](C(=O)NCc1ccc(Cl)c(Cl)c1)N1CCC(CCc2ccc(Cl)cc2)N2C[C@H](N)C[C@H]2C1=O
InChIInChI=1S/C29H37Cl3N4O2/c1-18(2)13-26(28(37)34-16-20-6-10-24(31)25(32)14-20)35-12-11-23(9-5-19-3-7-21(30)8-4-19)36-17-22(33)15-27(36)29(35)38/h3-4,6-8,10,14,18,22-23,26-27H,5,9,11-13,15-17,33H2,1-2H3,(H,34,37)/t22-,23?,26-,27+/m1/s1
InChIKeyMIAPYZHGHZNPBY-SDYIAKEESA-N
MW580.00 g/mol
LogP5.31
Rot. Bonds9

About (2R)-2-[(8R,9aS)-8-amino-5-[2-(4-chlorophenyl)ethyl]-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

(2R)-2-[(8R,9aS)-8-amino-5-[2-(4-chlorophenyl)ethyl]-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 (PubChem CID 155185724) has the molecular formula C29H37Cl3N4O2 and a molecular weight of 580.00 g/mol. Its IUPAC name is (2R)-2-[(8R,9aS)-8-amino-5-[2-(4-chlorophenyl)ethyl]-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.

Molecular Properties

Compound Name(2R)-2-[(8R,9aS)-8-amino-5-[2-(4-chlorophenyl)ethyl]-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
PubChem CID155185724
Molecular FormulaC29H37Cl3N4O2
Molecular Weight580.00 g/mol
Exact Mass578.20
IUPAC Name(2R)-2-[(8R,9aS)-8-amino-5-[2-(4-chlorophenyl)ethyl]-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
SMILESCC(C)C[C@H](C(=O)NCc1ccc(Cl)c(Cl)c1)N1CCC(CCc2ccc(Cl)cc2)N2C[C@H](N)C[C@H]2C1=O
InChIInChI=1S/C29H37Cl3N4O2/c1-18(2)13-26(28(37)34-16-20-6-10-24(31)25(32)14-20)35-12-11-23(9-5-19-3-7-21(30)8-4-19)36-17-22(33)15-27(36)29(35)38/h3-4,6-8,10,14,18,22-23,26-27H,5,9,11-13,15-17,33H2,1-2H3,(H,34,37)/t22-,23?,26-,27+/m1/s1
InChIKeyMIAPYZHGHZNPBY-SDYIAKEESA-N
XLogP5.31
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.00
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[(8R,9aS)-8-amino-5-[2-(4-chlorophenyl)ethyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(8R,9aS)-8-amino-5-[2-(4-chlorophenyl)ethyl]-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?
The IUPAC name of (2R)-2-[(8R,9aS)-8-amino-5-[2-(4-chlorophenyl)ethyl]-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 (CID 155185724) is (2R)-2-[(8R,9aS)-8-amino-5-[2-(4-chlorophenyl)ethyl]-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.
What is the SMILES notation for (2R)-2-[(8R,9aS)-8-amino-5-[2-(4-chlorophenyl)ethyl]-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?
The canonical SMILES for (2R)-2-[(8R,9aS)-8-amino-5-[2-(4-chlorophenyl)ethyl]-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 is CC(C)C[C@H](C(=O)NCc1ccc(Cl)c(Cl)c1)N1CCC(CCc2ccc(Cl)cc2)N2C[C@H](N)C[C@H]2C1=O.
What is the InChIKey of (2R)-2-[(8R,9aS)-8-amino-5-[2-(4-chlorophenyl)ethyl]-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?
The InChIKey is MIAPYZHGHZNPBY-SDYIAKEESA-N. The full InChI is InChI=1S/C29H37Cl3N4O2/c1-18(2)13-26(28(37)34-16-20-6-10-24(31)25(32)14-20)35-12-11-23(9-5-19-3-7-21(30)8-4-19)36-17-22(33)15-27(36)29(35)38/h3-4,6-8,10,14,18,22-23,26-27H,5,9,11-13,15-17,33H2,1-2H3,(H,34,37)/t22-,23?,26-,27+/m1/s1.
What are the key properties of (2R)-2-[(8R,9aS)-8-amino-5-[2-(4-chlorophenyl)ethyl]-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?
(2R)-2-[(8R,9aS)-8-amino-5-[2-(4-chlorophenyl)ethyl]-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 has a molecular weight of 580.00 g/mol, XLogP of 5.31, 9 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-[2-(4-chlorophenyl)ethyl]-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 is sourced from PubChem (CID 155185724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).