(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-undecoxybenzoyl)amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C42H53N5O8 — CID 46879248

IUPAC(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-undecoxybenzoyl)amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCCCCCCCCCCCOc1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)cc1
InChIInChI=1S/C42H53N5O8/c1-2-3-4-5-6-7-8-9-10-23-55-35-21-15-31(16-22-35)39(50)45-36(24-29-11-17-33(48)18-12-29)40(51)46-37(25-30-13-19-34(49)20-14-30)41(52)47-38(42(53)54)26-32-27-43-28-44-32/h11-22,27-28,36-38,48-49H,2-10,23-26H2,1H3,(H,43,44)(H,45,50)(H,46,51)(H,47,52)(H,53,54)/t36-,37-,38-/m0/s1
InChIKeyPCPQBDFOZPYRAU-QXUSSCGESA-N
MW755.91 g/mol
LogP5.61
Rot. Bonds24

About (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-undecoxybenzoyl)amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-undecoxybenzoyl)amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 46879248) has the molecular formula C42H53N5O8 and a molecular weight of 755.91 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-undecoxybenzoyl)amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-undecoxybenzoyl)amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID46879248
Molecular FormulaC42H53N5O8
Molecular Weight755.91 g/mol
Exact Mass755.39
IUPAC Name(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-undecoxybenzoyl)amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESCCCCCCCCCCCOc1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)cc1
InChIInChI=1S/C42H53N5O8/c1-2-3-4-5-6-7-8-9-10-23-55-35-21-15-31(16-22-35)39(50)45-36(24-29-11-17-33(48)18-12-29)40(51)46-37(25-30-13-19-34(49)20-14-30)41(52)47-38(42(53)54)26-32-27-43-28-44-32/h11-22,27-28,36-38,48-49H,2-10,23-26H2,1H3,(H,43,44)(H,45,50)(H,46,51)(H,47,52)(H,53,54)/t36-,37-,38-/m0/s1
InChIKeyPCPQBDFOZPYRAU-QXUSSCGESA-N
XLogP5.61
TPSA202.97 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500755.91
LogP ≤ 55.61
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-undecoxybenzoyl)amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)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-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-undecoxybenzoyl)amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-undecoxybenzoyl)amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 46879248) is (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-undecoxybenzoyl)amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-undecoxybenzoyl)amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-undecoxybenzoyl)amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is CCCCCCCCCCCOc1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-undecoxybenzoyl)amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is PCPQBDFOZPYRAU-QXUSSCGESA-N. The full InChI is InChI=1S/C42H53N5O8/c1-2-3-4-5-6-7-8-9-10-23-55-35-21-15-31(16-22-35)39(50)45-36(24-29-11-17-33(48)18-12-29)40(51)46-37(25-30-13-19-34(49)20-14-30)41(52)47-38(42(53)54)26-32-27-43-28-44-32/h11-22,27-28,36-38,48-49H,2-10,23-26H2,1H3,(H,43,44)(H,45,50)(H,46,51)(H,47,52)(H,53,54)/t36-,37-,38-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-undecoxybenzoyl)amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-undecoxybenzoyl)amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 755.91 g/mol, XLogP of 5.61, 24 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-undecoxybenzoyl)amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 46879248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).