4-[[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[(2-hydroxy-2-naphthalen-1-ylacetyl)amino]-5-(4-methylphenyl)pentanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid

C37H41N3O7 — CID 11763610

IUPAC4-[[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[(2-hydroxy-2-naphthalen-1-ylacetyl)amino]-5-(4-methylphenyl)pentanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid
SMILESCc1ccc(C[C@H](NC(=O)C(O)c2cccc3ccccc23)[C@@H](O)CC(=O)N[C@H](C(=O)NCc2ccc(C(=O)O)cc2)C(C)C)cc1
InChIInChI=1S/C37H41N3O7/c1-22(2)33(35(44)38-21-25-15-17-27(18-16-25)37(46)47)40-32(42)20-31(41)30(19-24-13-11-23(3)12-14-24)39-36(45)34(43)29-10-6-8-26-7-4-5-9-28(26)29/h4-18,22,30-31,33-34,41,43H,19-21H2,1-3H3,(H,38,44)(H,39,45)(H,40,42)(H,46,47)/t30-,31-,33-,34?/m0/s1
InChIKeyVMMXFRSDFVUWPC-MWTDYXJASA-N
MW639.75 g/mol
LogP3.82
Rot. Bonds14

About 4-[[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[(2-hydroxy-2-naphthalen-1-ylacetyl)amino]-5-(4-methylphenyl)pentanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid

4-[[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[(2-hydroxy-2-naphthalen-1-ylacetyl)amino]-5-(4-methylphenyl)pentanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid (PubChem CID 11763610) has the molecular formula C37H41N3O7 and a molecular weight of 639.75 g/mol. Its IUPAC name is 4-[[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[(2-hydroxy-2-naphthalen-1-ylacetyl)amino]-5-(4-methylphenyl)pentanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[(2-hydroxy-2-naphthalen-1-ylacetyl)amino]-5-(4-methylphenyl)pentanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid
PubChem CID11763610
Molecular FormulaC37H41N3O7
Molecular Weight639.75 g/mol
Exact Mass639.29
IUPAC Name4-[[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[(2-hydroxy-2-naphthalen-1-ylacetyl)amino]-5-(4-methylphenyl)pentanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid
SMILESCc1ccc(C[C@H](NC(=O)C(O)c2cccc3ccccc23)[C@@H](O)CC(=O)N[C@H](C(=O)NCc2ccc(C(=O)O)cc2)C(C)C)cc1
InChIInChI=1S/C37H41N3O7/c1-22(2)33(35(44)38-21-25-15-17-27(18-16-25)37(46)47)40-32(42)20-31(41)30(19-24-13-11-23(3)12-14-24)39-36(45)34(43)29-10-6-8-26-7-4-5-9-28(26)29/h4-18,22,30-31,33-34,41,43H,19-21H2,1-3H3,(H,38,44)(H,39,45)(H,40,42)(H,46,47)/t30-,31-,33-,34?/m0/s1
InChIKeyVMMXFRSDFVUWPC-MWTDYXJASA-N
XLogP3.82
TPSA165.06 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.75
LogP ≤ 53.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 4-[[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[(2-hydroxy-2-naphthalen-1-ylacetyl)amino]-5-(4-methylphenyl)pentanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 129035639
4-[[[(2S)-2-[[(3S,4S)-4-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid
CID 11342951
3-hydroxy-4-[2-[[3-hydroxy-4-[[3-methyl-2-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]propanoylamino]-5-phenylpentanoic acid
CID 163018212
(2R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanamide
CID 26002941
benzyl (2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[(2-naphthalen-2-ylacetyl)amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 73058337
(2R)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]-N-(pyridin-4-ylmethyl)butanamide
CID 25354479
4-[2-[[2-(benzylcarbamoylamino)-3-methylbutanoyl]amino]ethyl]benzoic acid
CID 119168687
(2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[(2-methyl-2-naphthalen-2-yloxypropanoyl)amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 73056859
benzyl 2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[2-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 129035635
N-[1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 3911653
N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 4266807
(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methyl-N-pentan-3-ylpentanamide
CID 73055375

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[(2-hydroxy-2-naphthalen-1-ylacetyl)amino]-5-(4-methylphenyl)pentanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[(2-hydroxy-2-naphthalen-1-ylacetyl)amino]-5-(4-methylphenyl)pentanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid (CID 11763610) is 4-[[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[(2-hydroxy-2-naphthalen-1-ylacetyl)amino]-5-(4-methylphenyl)pentanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[(2-hydroxy-2-naphthalen-1-ylacetyl)amino]-5-(4-methylphenyl)pentanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[(2-hydroxy-2-naphthalen-1-ylacetyl)amino]-5-(4-methylphenyl)pentanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid is Cc1ccc(C[C@H](NC(=O)C(O)c2cccc3ccccc23)[C@@H](O)CC(=O)N[C@H](C(=O)NCc2ccc(C(=O)O)cc2)C(C)C)cc1.
What is the InChIKey of 4-[[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[(2-hydroxy-2-naphthalen-1-ylacetyl)amino]-5-(4-methylphenyl)pentanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid?
The InChIKey is VMMXFRSDFVUWPC-MWTDYXJASA-N. The full InChI is InChI=1S/C37H41N3O7/c1-22(2)33(35(44)38-21-25-15-17-27(18-16-25)37(46)47)40-32(42)20-31(41)30(19-24-13-11-23(3)12-14-24)39-36(45)34(43)29-10-6-8-26-7-4-5-9-28(26)29/h4-18,22,30-31,33-34,41,43H,19-21H2,1-3H3,(H,38,44)(H,39,45)(H,40,42)(H,46,47)/t30-,31-,33-,34?/m0/s1.
What are the key properties of 4-[[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[(2-hydroxy-2-naphthalen-1-ylacetyl)amino]-5-(4-methylphenyl)pentanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid?
4-[[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[(2-hydroxy-2-naphthalen-1-ylacetyl)amino]-5-(4-methylphenyl)pentanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid has a molecular weight of 639.75 g/mol, XLogP of 3.82, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[(2-hydroxy-2-naphthalen-1-ylacetyl)amino]-5-(4-methylphenyl)pentanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 11763610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).