ethyl (4R)-4-[(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]-7-(5,6-dichloro-2-pyridinyl)-5-oxoheptanoate

C30H38Cl2N4O4 — CID 159154531

IUPACethyl (4R)-4-[(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]-7-(5,6-dichloro-2-pyridinyl)-5-oxoheptanoate
SMILESCCOC(=O)CC[C@H](C(=O)CCc1ccc(Cl)c(Cl)n1)N1CCC(CCc2ccccc2)N2C[C@H](N)C[C@H]2C1=O
InChIInChI=1S/C30H38Cl2N4O4/c1-2-40-28(38)15-13-25(27(37)14-10-22-9-12-24(31)29(32)34-22)35-17-16-23(11-8-20-6-4-3-5-7-20)36-19-21(33)18-26(36)30(35)39/h3-7,9,12,21,23,25-26H,2,8,10-11,13-19,33H2,1H3/t21-,23?,25-,26+/m1/s1
InChIKeyJVSBAKWKRQWETM-KNHRJBGOSA-N
MW589.56 g/mol
LogP4.24
Rot. Bonds12

About ethyl (4R)-4-[(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]-7-(5,6-dichloro-2-pyridinyl)-5-oxoheptanoate

ethyl (4R)-4-[(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]-7-(5,6-dichloro-2-pyridinyl)-5-oxoheptanoate (PubChem CID 159154531) has the molecular formula C30H38Cl2N4O4 and a molecular weight of 589.56 g/mol. Its IUPAC name is ethyl (4R)-4-[(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]-7-(5,6-dichloro-2-pyridinyl)-5-oxoheptanoate.

Molecular Properties

Compound Nameethyl (4R)-4-[(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]-7-(5,6-dichloro-2-pyridinyl)-5-oxoheptanoate
PubChem CID159154531
Molecular FormulaC30H38Cl2N4O4
Molecular Weight589.56 g/mol
Exact Mass588.23
IUPAC Nameethyl (4R)-4-[(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]-7-(5,6-dichloro-2-pyridinyl)-5-oxoheptanoate
SMILESCCOC(=O)CC[C@H](C(=O)CCc1ccc(Cl)c(Cl)n1)N1CCC(CCc2ccccc2)N2C[C@H](N)C[C@H]2C1=O
InChIInChI=1S/C30H38Cl2N4O4/c1-2-40-28(38)15-13-25(27(37)14-10-22-9-12-24(31)29(32)34-22)35-17-16-23(11-8-20-6-4-3-5-7-20)36-19-21(33)18-26(36)30(35)39/h3-7,9,12,21,23,25-26H,2,8,10-11,13-19,33H2,1H3/t21-,23?,25-,26+/m1/s1
InChIKeyJVSBAKWKRQWETM-KNHRJBGOSA-N
XLogP4.24
TPSA105.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.56
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze ethyl (4R)-4-[(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]-7-(5,6-dichloro-2-pyridinyl)-5-oxoheptanoate 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 ethyl (4R)-4-[(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]-7-(5,6-dichloro-2-pyridinyl)-5-oxoheptanoate?
The IUPAC name of ethyl (4R)-4-[(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]-7-(5,6-dichloro-2-pyridinyl)-5-oxoheptanoate (CID 159154531) is ethyl (4R)-4-[(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]-7-(5,6-dichloro-2-pyridinyl)-5-oxoheptanoate.
What is the SMILES notation for ethyl (4R)-4-[(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]-7-(5,6-dichloro-2-pyridinyl)-5-oxoheptanoate?
The canonical SMILES for ethyl (4R)-4-[(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]-7-(5,6-dichloro-2-pyridinyl)-5-oxoheptanoate is CCOC(=O)CC[C@H](C(=O)CCc1ccc(Cl)c(Cl)n1)N1CCC(CCc2ccccc2)N2C[C@H](N)C[C@H]2C1=O.
What is the InChIKey of ethyl (4R)-4-[(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]-7-(5,6-dichloro-2-pyridinyl)-5-oxoheptanoate?
The InChIKey is JVSBAKWKRQWETM-KNHRJBGOSA-N. The full InChI is InChI=1S/C30H38Cl2N4O4/c1-2-40-28(38)15-13-25(27(37)14-10-22-9-12-24(31)29(32)34-22)35-17-16-23(11-8-20-6-4-3-5-7-20)36-19-21(33)18-26(36)30(35)39/h3-7,9,12,21,23,25-26H,2,8,10-11,13-19,33H2,1H3/t21-,23?,25-,26+/m1/s1.
What are the key properties of ethyl (4R)-4-[(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]-7-(5,6-dichloro-2-pyridinyl)-5-oxoheptanoate?
ethyl (4R)-4-[(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]-7-(5,6-dichloro-2-pyridinyl)-5-oxoheptanoate has a molecular weight of 589.56 g/mol, XLogP of 4.24, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-[(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]-7-(5,6-dichloro-2-pyridinyl)-5-oxoheptanoate is sourced from PubChem (CID 159154531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).