(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]-4-methyl-N-(2-phenylethyl)pentanamide

C30H42N4O2 — CID 155185819

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]-4-methyl-N-(2-phenylethyl)pentanamide
SMILESCC(C)CC(C(=O)NCCc1ccccc1)N1CCC(CCc2ccccc2)N2C[C@H](N)C[C@H]2C1=O
InChIInChI=1S/C30H42N4O2/c1-22(2)19-27(29(35)32-17-15-24-11-7-4-8-12-24)33-18-16-26(14-13-23-9-5-3-6-10-23)34-21-25(31)20-28(34)30(33)36/h3-12,22,25-28H,13-21,31H2,1-2H3,(H,32,35)/t25-,26?,27?,28+/m1/s1
InChIKeyDCTWFFPDGNKXAD-INOUNFLJSA-N
MW490.69 g/mol
LogP3.40
Rot. Bonds10

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]-4-methyl-N-(2-phenylethyl)pentanamide

(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]-4-methyl-N-(2-phenylethyl)pentanamide (PubChem CID 155185819) has the molecular formula C30H42N4O2 and a molecular weight of 490.69 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]-4-methyl-N-(2-phenylethyl)pentanamide.

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]-4-methyl-N-(2-phenylethyl)pentanamide
PubChem CID155185819
Molecular FormulaC30H42N4O2
Molecular Weight490.69 g/mol
Exact Mass490.33
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]-4-methyl-N-(2-phenylethyl)pentanamide
SMILESCC(C)CC(C(=O)NCCc1ccccc1)N1CCC(CCc2ccccc2)N2C[C@H](N)C[C@H]2C1=O
InChIInChI=1S/C30H42N4O2/c1-22(2)19-27(29(35)32-17-15-24-11-7-4-8-12-24)33-18-16-26(14-13-23-9-5-3-6-10-23)34-21-25(31)20-28(34)30(33)36/h3-12,22,25-28H,13-21,31H2,1-2H3,(H,32,35)/t25-,26?,27?,28+/m1/s1
InChIKeyDCTWFFPDGNKXAD-INOUNFLJSA-N
XLogP3.40
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.69
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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]-4-methyl-N-(2-phenylethyl)pentanamide 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 (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]-4-methyl-N-(2-phenylethyl)pentanamide?
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]-4-methyl-N-(2-phenylethyl)pentanamide (CID 155185819) 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]-4-methyl-N-(2-phenylethyl)pentanamide.
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]-4-methyl-N-(2-phenylethyl)pentanamide?
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]-4-methyl-N-(2-phenylethyl)pentanamide is CC(C)CC(C(=O)NCCc1ccccc1)N1CCC(CCc2ccccc2)N2C[C@H](N)C[C@H]2C1=O.
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]-4-methyl-N-(2-phenylethyl)pentanamide?
The InChIKey is DCTWFFPDGNKXAD-INOUNFLJSA-N. The full InChI is InChI=1S/C30H42N4O2/c1-22(2)19-27(29(35)32-17-15-24-11-7-4-8-12-24)33-18-16-26(14-13-23-9-5-3-6-10-23)34-21-25(31)20-28(34)30(33)36/h3-12,22,25-28H,13-21,31H2,1-2H3,(H,32,35)/t25-,26?,27?,28+/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]-4-methyl-N-(2-phenylethyl)pentanamide?
(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]-4-methyl-N-(2-phenylethyl)pentanamide has a molecular weight of 490.69 g/mol, XLogP of 3.40, 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-amino-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-4-methyl-N-(2-phenylethyl)pentanamide is sourced from PubChem (CID 155185819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).