(2S)-2-[[2-[[2-[(3S,6E,14S)-3-(2-methylpropoxycarbonylamino)-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-6-en-11-yl]-2-oxoacetyl]amino]acetyl]amino]-2-phenylacetic acid

C32H43N5O9 — CID 70968460

IUPAC(2S)-2-[[2-[[2-[(3S,6E,14S)-3-(2-methylpropoxycarbonylamino)-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-6-en-11-yl]-2-oxoacetyl]amino]acetyl]amino]-2-phenylacetic acid
SMILESCC(C)COC(=O)N[C@H]1CC/C=C/CCCC(C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C32H43N5O9/c1-20(2)19-46-32(45)35-23-15-10-5-3-4-9-14-22(34-28(40)24-16-11-17-37(24)30(23)42)27(39)29(41)33-18-25(38)36-26(31(43)44)21-12-7-6-8-13-21/h3,5-8,12-13,20,22-24,26H,4,9-11,14-19H2,1-2H3,(H,33,41)(H,34,40)(H,35,45)(H,36,38)(H,43,44)/b5-3+/t22?,23-,24-,26-/m0/s1
InChIKeyGJWLIRMWTJBOAU-LLPSUWLFSA-N
MW641.72 g/mol
LogP1.36
Rot. Bonds10

About (2S)-2-[[2-[[2-[(3S,6E,14S)-3-(2-methylpropoxycarbonylamino)-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-6-en-11-yl]-2-oxoacetyl]amino]acetyl]amino]-2-phenylacetic acid

(2S)-2-[[2-[[2-[(3S,6E,14S)-3-(2-methylpropoxycarbonylamino)-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-6-en-11-yl]-2-oxoacetyl]amino]acetyl]amino]-2-phenylacetic acid (PubChem CID 70968460) has the molecular formula C32H43N5O9 and a molecular weight of 641.72 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-[(3S,6E,14S)-3-(2-methylpropoxycarbonylamino)-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-6-en-11-yl]-2-oxoacetyl]amino]acetyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[2-[(3S,6E,14S)-3-(2-methylpropoxycarbonylamino)-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-6-en-11-yl]-2-oxoacetyl]amino]acetyl]amino]-2-phenylacetic acid
PubChem CID70968460
Molecular FormulaC32H43N5O9
Molecular Weight641.72 g/mol
Exact Mass641.31
IUPAC Name(2S)-2-[[2-[[2-[(3S,6E,14S)-3-(2-methylpropoxycarbonylamino)-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-6-en-11-yl]-2-oxoacetyl]amino]acetyl]amino]-2-phenylacetic acid
SMILESCC(C)COC(=O)N[C@H]1CC/C=C/CCCC(C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C32H43N5O9/c1-20(2)19-46-32(45)35-23-15-10-5-3-4-9-14-22(34-28(40)24-16-11-17-37(24)30(23)42)27(39)29(41)33-18-25(38)36-26(31(43)44)21-12-7-6-8-13-21/h3,5-8,12-13,20,22-24,26H,4,9-11,14-19H2,1-2H3,(H,33,41)(H,34,40)(H,35,45)(H,36,38)(H,43,44)/b5-3+/t22?,23-,24-,26-/m0/s1
InChIKeyGJWLIRMWTJBOAU-LLPSUWLFSA-N
XLogP1.36
TPSA200.31 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.72
LogP ≤ 51.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-2-[[2-[[2-[(3S,6E,14S)-3-(2-methylpropoxycarbonylamino)-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-6-en-11-yl]-2-oxoacetyl]amino]acetyl]amino]-2-phenylacetic acid 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 (2S)-2-[[2-[[2-[(3S,6E,14S)-3-(2-methylpropoxycarbonylamino)-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-6-en-11-yl]-2-oxoacetyl]amino]acetyl]amino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[[2-[[2-[(3S,6E,14S)-3-(2-methylpropoxycarbonylamino)-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-6-en-11-yl]-2-oxoacetyl]amino]acetyl]amino]-2-phenylacetic acid (CID 70968460) is (2S)-2-[[2-[[2-[(3S,6E,14S)-3-(2-methylpropoxycarbonylamino)-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-6-en-11-yl]-2-oxoacetyl]amino]acetyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[[2-[[2-[(3S,6E,14S)-3-(2-methylpropoxycarbonylamino)-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-6-en-11-yl]-2-oxoacetyl]amino]acetyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[[2-[[2-[(3S,6E,14S)-3-(2-methylpropoxycarbonylamino)-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-6-en-11-yl]-2-oxoacetyl]amino]acetyl]amino]-2-phenylacetic acid is CC(C)COC(=O)N[C@H]1CC/C=C/CCCC(C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c2ccccc2)NC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of (2S)-2-[[2-[[2-[(3S,6E,14S)-3-(2-methylpropoxycarbonylamino)-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-6-en-11-yl]-2-oxoacetyl]amino]acetyl]amino]-2-phenylacetic acid?
The InChIKey is GJWLIRMWTJBOAU-LLPSUWLFSA-N. The full InChI is InChI=1S/C32H43N5O9/c1-20(2)19-46-32(45)35-23-15-10-5-3-4-9-14-22(34-28(40)24-16-11-17-37(24)30(23)42)27(39)29(41)33-18-25(38)36-26(31(43)44)21-12-7-6-8-13-21/h3,5-8,12-13,20,22-24,26H,4,9-11,14-19H2,1-2H3,(H,33,41)(H,34,40)(H,35,45)(H,36,38)(H,43,44)/b5-3+/t22?,23-,24-,26-/m0/s1.
What are the key properties of (2S)-2-[[2-[[2-[(3S,6E,14S)-3-(2-methylpropoxycarbonylamino)-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-6-en-11-yl]-2-oxoacetyl]amino]acetyl]amino]-2-phenylacetic acid?
(2S)-2-[[2-[[2-[(3S,6E,14S)-3-(2-methylpropoxycarbonylamino)-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-6-en-11-yl]-2-oxoacetyl]amino]acetyl]amino]-2-phenylacetic acid has a molecular weight of 641.72 g/mol, XLogP of 1.36, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[2-[(3S,6E,14S)-3-(2-methylpropoxycarbonylamino)-2,13-dioxo-1,12-diazabicyclo[12.3.0]heptadec-6-en-11-yl]-2-oxoacetyl]amino]acetyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 70968460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).