(2S)-2-[[4-[2-[(2-benzylpyridine-3-carbonyl)amino]ethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid

C38H35N3O6 — CID 66912642

IUPAC(2S)-2-[[4-[2-[(2-benzylpyridine-3-carbonyl)amino]ethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O)c1ccc(OCCNC(=O)c2cccnc2Cc2ccccc2)cc1
InChIInChI=1S/C38H35N3O6/c42-36(41-35(38(44)45)25-28-13-17-32(18-14-28)47-26-29-10-5-2-6-11-29)30-15-19-31(20-16-30)46-23-22-40-37(43)33-12-7-21-39-34(33)24-27-8-3-1-4-9-27/h1-21,35H,22-26H2,(H,40,43)(H,41,42)(H,44,45)/t35-/m0/s1
InChIKeyAXHUMEGBZVANFO-DHUJRADRSA-N
MW629.71 g/mol
LogP5.49
Rot. Bonds15

About (2S)-2-[[4-[2-[(2-benzylpyridine-3-carbonyl)amino]ethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid

(2S)-2-[[4-[2-[(2-benzylpyridine-3-carbonyl)amino]ethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid (PubChem CID 66912642) has the molecular formula C38H35N3O6 and a molecular weight of 629.71 g/mol. Its IUPAC name is (2S)-2-[[4-[2-[(2-benzylpyridine-3-carbonyl)amino]ethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[2-[(2-benzylpyridine-3-carbonyl)amino]ethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
PubChem CID66912642
Molecular FormulaC38H35N3O6
Molecular Weight629.71 g/mol
Exact Mass629.25
IUPAC Name(2S)-2-[[4-[2-[(2-benzylpyridine-3-carbonyl)amino]ethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O)c1ccc(OCCNC(=O)c2cccnc2Cc2ccccc2)cc1
InChIInChI=1S/C38H35N3O6/c42-36(41-35(38(44)45)25-28-13-17-32(18-14-28)47-26-29-10-5-2-6-11-29)30-15-19-31(20-16-30)46-23-22-40-37(43)33-12-7-21-39-34(33)24-27-8-3-1-4-9-27/h1-21,35H,22-26H2,(H,40,43)(H,41,42)(H,44,45)/t35-/m0/s1
InChIKeyAXHUMEGBZVANFO-DHUJRADRSA-N
XLogP5.49
TPSA126.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.71
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[2-[(2-benzylpyridine-3-carbonyl)amino]ethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[4-[2-[(2-benzylpyridine-3-carbonyl)amino]ethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid (CID 66912642) is (2S)-2-[[4-[2-[(2-benzylpyridine-3-carbonyl)amino]ethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[4-[2-[(2-benzylpyridine-3-carbonyl)amino]ethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[4-[2-[(2-benzylpyridine-3-carbonyl)amino]ethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid is O=C(N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O)c1ccc(OCCNC(=O)c2cccnc2Cc2ccccc2)cc1.
What is the InChIKey of (2S)-2-[[4-[2-[(2-benzylpyridine-3-carbonyl)amino]ethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
The InChIKey is AXHUMEGBZVANFO-DHUJRADRSA-N. The full InChI is InChI=1S/C38H35N3O6/c42-36(41-35(38(44)45)25-28-13-17-32(18-14-28)47-26-29-10-5-2-6-11-29)30-15-19-31(20-16-30)46-23-22-40-37(43)33-12-7-21-39-34(33)24-27-8-3-1-4-9-27/h1-21,35H,22-26H2,(H,40,43)(H,41,42)(H,44,45)/t35-/m0/s1.
What are the key properties of (2S)-2-[[4-[2-[(2-benzylpyridine-3-carbonyl)amino]ethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid?
(2S)-2-[[4-[2-[(2-benzylpyridine-3-carbonyl)amino]ethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid has a molecular weight of 629.71 g/mol, XLogP of 5.49, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[2-[(2-benzylpyridine-3-carbonyl)amino]ethoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid is sourced from PubChem (CID 66912642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).