4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]benzoic acid

C32H36N4O8 — CID 10054380

IUPAC4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]benzoic acid
SMILESC[C@H](NC(=O)[C@H](C)NC(CCc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C32H36N4O8/c1-19(33-26(32(43)44)17-10-21-6-4-3-5-7-21)28(38)34-20(2)29(39)36-27(18-22-8-15-25(37)16-9-22)30(40)35-24-13-11-23(12-14-24)31(41)42/h3-9,11-16,19-20,26-27,33,37H,10,17-18H2,1-2H3,(H,34,38)(H,35,40)(H,36,39)(H,41,42)(H,43,44)/t19-,20-,26?,27-/m0/s1
InChIKeyXCRLYPOASZKXDU-LZKSUBLZSA-N
MW604.66 g/mol
LogP2.33
Rot. Bonds15

About 4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]benzoic acid

4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]benzoic acid (PubChem CID 10054380) has the molecular formula C32H36N4O8 and a molecular weight of 604.66 g/mol. Its IUPAC name is 4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]benzoic acid
PubChem CID10054380
Molecular FormulaC32H36N4O8
Molecular Weight604.66 g/mol
Exact Mass604.25
IUPAC Name4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]benzoic acid
SMILESC[C@H](NC(=O)[C@H](C)NC(CCc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C32H36N4O8/c1-19(33-26(32(43)44)17-10-21-6-4-3-5-7-21)28(38)34-20(2)29(39)36-27(18-22-8-15-25(37)16-9-22)30(40)35-24-13-11-23(12-14-24)31(41)42/h3-9,11-16,19-20,26-27,33,37H,10,17-18H2,1-2H3,(H,34,38)(H,35,40)(H,36,39)(H,41,42)(H,43,44)/t19-,20-,26?,27-/m0/s1
InChIKeyXCRLYPOASZKXDU-LZKSUBLZSA-N
XLogP2.33
TPSA194.16 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.66
LogP ≤ 52.33
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[(2S)-2-[[(2S)-2-[[(1R)-1-carboxyethyl]amino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]benzoic acid
CID 10390565
2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-phenylpropanoic acid
CID 19955185
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
CID 22215051
(2R,7S)-2-[[(2R)-1-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-7-hydroxy-4-oxooctanoic acid
CID 163007367
2-[2-[[2-[[2-[[2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-phenylpropanoic acid
CID 90725297
2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 18500975
2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 18239985
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoic acid
CID 10279918
4-[[2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoate
CID 4173129
4-[[(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoate
CID 86295165
2-[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 19950038
(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-4-phenylbutanoic acid
CID 54282054

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]benzoic acid?
The IUPAC name of 4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]benzoic acid (CID 10054380) is 4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]benzoic acid is C[C@H](NC(=O)[C@H](C)NC(CCc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]benzoic acid?
The InChIKey is XCRLYPOASZKXDU-LZKSUBLZSA-N. The full InChI is InChI=1S/C32H36N4O8/c1-19(33-26(32(43)44)17-10-21-6-4-3-5-7-21)28(38)34-20(2)29(39)36-27(18-22-8-15-25(37)16-9-22)30(40)35-24-13-11-23(12-14-24)31(41)42/h3-9,11-16,19-20,26-27,33,37H,10,17-18H2,1-2H3,(H,34,38)(H,35,40)(H,36,39)(H,41,42)(H,43,44)/t19-,20-,26?,27-/m0/s1.
What are the key properties of 4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]benzoic acid?
4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]benzoic acid has a molecular weight of 604.66 g/mol, XLogP of 2.33, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]benzoic acid is sourced from PubChem (CID 10054380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).