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

C42H53N5O7 — CID 46879257

IUPAC(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(4-undecoxybenzoyl)amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
SMILESCCCCCCCCCCCOc1ccc(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C42H53N5O7/c1-2-3-4-5-6-7-8-9-13-24-54-35-22-18-32(19-23-35)39(49)45-37(27-33-28-43-29-44-33)41(51)46-36(25-31-16-20-34(48)21-17-31)40(50)47-38(42(52)53)26-30-14-11-10-12-15-30/h10-12,14-23,28-29,36-38,48H,2-9,13,24-27H2,1H3,(H,43,44)(H,45,49)(H,46,51)(H,47,50)(H,52,53)/t36-,37-,38-/m0/s1
InChIKeyURQWPAIEAAFAPW-QXUSSCGESA-N
MW739.91 g/mol
LogP5.91
Rot. Bonds24

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

(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(4-undecoxybenzoyl)amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid (PubChem CID 46879257) has the molecular formula C42H53N5O7 and a molecular weight of 739.91 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(4-undecoxybenzoyl)amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(4-undecoxybenzoyl)amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
PubChem CID46879257
Molecular FormulaC42H53N5O7
Molecular Weight739.91 g/mol
Exact Mass739.39
IUPAC Name(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(4-undecoxybenzoyl)amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
SMILESCCCCCCCCCCCOc1ccc(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C42H53N5O7/c1-2-3-4-5-6-7-8-9-13-24-54-35-22-18-32(19-23-35)39(49)45-37(27-33-28-43-29-44-33)41(51)46-36(25-31-16-20-34(48)21-17-31)40(50)47-38(42(52)53)26-30-14-11-10-12-15-30/h10-12,14-23,28-29,36-38,48H,2-9,13,24-27H2,1H3,(H,43,44)(H,45,49)(H,46,51)(H,47,50)(H,52,53)/t36-,37-,38-/m0/s1
InChIKeyURQWPAIEAAFAPW-QXUSSCGESA-N
XLogP5.91
TPSA182.74 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500739.91
LogP ≤ 55.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(4-undecoxybenzoyl)amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(4-undecoxybenzoyl)amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(4-undecoxybenzoyl)amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid (CID 46879257) is (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(4-undecoxybenzoyl)amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(4-undecoxybenzoyl)amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(4-undecoxybenzoyl)amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid is CCCCCCCCCCCOc1ccc(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(4-undecoxybenzoyl)amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is URQWPAIEAAFAPW-QXUSSCGESA-N. The full InChI is InChI=1S/C42H53N5O7/c1-2-3-4-5-6-7-8-9-13-24-54-35-22-18-32(19-23-35)39(49)45-37(27-33-28-43-29-44-33)41(51)46-36(25-31-16-20-34(48)21-17-31)40(50)47-38(42(52)53)26-30-14-11-10-12-15-30/h10-12,14-23,28-29,36-38,48H,2-9,13,24-27H2,1H3,(H,43,44)(H,45,49)(H,46,51)(H,47,50)(H,52,53)/t36-,37-,38-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(4-undecoxybenzoyl)amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(4-undecoxybenzoyl)amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 739.91 g/mol, XLogP of 5.91, 24 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[(4-undecoxybenzoyl)amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 46879257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).