(2S)-2-[[[3-(2-acetamidoethoxy)-2-benzyl-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-2-benzyl-3-(4-phenylphenyl)propanoic acid

C41H47N3O6 — CID 67588569

IUPAC(2S)-2-[[[3-(2-acetamidoethoxy)-2-benzyl-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-2-benzyl-3-(4-phenylphenyl)propanoic acid
SMILESCC(=O)NCCOC(=O)C(Cc1ccccc1)CN(CC(C)C)C(=O)N[C@@](Cc1ccccc1)(Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C41H47N3O6/c1-30(2)28-44(29-37(25-32-13-7-4-8-14-32)38(46)50-24-23-42-31(3)45)40(49)43-41(39(47)48,26-33-15-9-5-10-16-33)27-34-19-21-36(22-20-34)35-17-11-6-12-18-35/h4-22,30,37H,23-29H2,1-3H3,(H,42,45)(H,43,49)(H,47,48)/t37?,41-/m0/s1
InChIKeyIPGLTGQCQHCBKK-ZWHSRKQRSA-N
MW677.84 g/mol
LogP6.17
Rot. Bonds17

About (2S)-2-[[[3-(2-acetamidoethoxy)-2-benzyl-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-2-benzyl-3-(4-phenylphenyl)propanoic acid

(2S)-2-[[[3-(2-acetamidoethoxy)-2-benzyl-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-2-benzyl-3-(4-phenylphenyl)propanoic acid (PubChem CID 67588569) has the molecular formula C41H47N3O6 and a molecular weight of 677.84 g/mol. Its IUPAC name is (2S)-2-[[[3-(2-acetamidoethoxy)-2-benzyl-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-2-benzyl-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[[3-(2-acetamidoethoxy)-2-benzyl-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-2-benzyl-3-(4-phenylphenyl)propanoic acid
PubChem CID67588569
Molecular FormulaC41H47N3O6
Molecular Weight677.84 g/mol
Exact Mass677.35
IUPAC Name(2S)-2-[[[3-(2-acetamidoethoxy)-2-benzyl-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-2-benzyl-3-(4-phenylphenyl)propanoic acid
SMILESCC(=O)NCCOC(=O)C(Cc1ccccc1)CN(CC(C)C)C(=O)N[C@@](Cc1ccccc1)(Cc1ccc(-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C41H47N3O6/c1-30(2)28-44(29-37(25-32-13-7-4-8-14-32)38(46)50-24-23-42-31(3)45)40(49)43-41(39(47)48,26-33-15-9-5-10-16-33)27-34-19-21-36(22-20-34)35-17-11-6-12-18-35/h4-22,30,37H,23-29H2,1-3H3,(H,42,45)(H,43,49)(H,47,48)/t37?,41-/m0/s1
InChIKeyIPGLTGQCQHCBKK-ZWHSRKQRSA-N
XLogP6.17
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.84
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[[[3-(2-acetamidoethoxy)-2-benzyl-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-2-benzyl-3-(4-phenylphenyl)propanoic 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-[[[3-(2-acetamidoethoxy)-2-benzyl-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-2-benzyl-3-(4-phenylphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[[3-(2-acetamidoethoxy)-2-benzyl-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-2-benzyl-3-(4-phenylphenyl)propanoic acid (CID 67588569) is (2S)-2-[[[3-(2-acetamidoethoxy)-2-benzyl-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-2-benzyl-3-(4-phenylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[[3-(2-acetamidoethoxy)-2-benzyl-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-2-benzyl-3-(4-phenylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[[3-(2-acetamidoethoxy)-2-benzyl-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-2-benzyl-3-(4-phenylphenyl)propanoic acid is CC(=O)NCCOC(=O)C(Cc1ccccc1)CN(CC(C)C)C(=O)N[C@@](Cc1ccccc1)(Cc1ccc(-c2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[[3-(2-acetamidoethoxy)-2-benzyl-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-2-benzyl-3-(4-phenylphenyl)propanoic acid?
The InChIKey is IPGLTGQCQHCBKK-ZWHSRKQRSA-N. The full InChI is InChI=1S/C41H47N3O6/c1-30(2)28-44(29-37(25-32-13-7-4-8-14-32)38(46)50-24-23-42-31(3)45)40(49)43-41(39(47)48,26-33-15-9-5-10-16-33)27-34-19-21-36(22-20-34)35-17-11-6-12-18-35/h4-22,30,37H,23-29H2,1-3H3,(H,42,45)(H,43,49)(H,47,48)/t37?,41-/m0/s1.
What are the key properties of (2S)-2-[[[3-(2-acetamidoethoxy)-2-benzyl-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-2-benzyl-3-(4-phenylphenyl)propanoic acid?
(2S)-2-[[[3-(2-acetamidoethoxy)-2-benzyl-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-2-benzyl-3-(4-phenylphenyl)propanoic acid has a molecular weight of 677.84 g/mol, XLogP of 6.17, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[3-(2-acetamidoethoxy)-2-benzyl-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-2-benzyl-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 67588569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).