2-[[(2S)-2-[[2-[[(2S)-2-[[1-(carboxymethyl)triazole-4-carbonyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid

C27H29N7O8 — CID 11827991

IUPAC2-[[(2S)-2-[[2-[[(2S)-2-[[1-(carboxymethyl)triazole-4-carbonyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cn(CC(=O)O)nn1
InChIInChI=1S/C27H29N7O8/c35-22(30-19(25(40)29-14-23(36)37)11-17-7-3-1-4-8-17)13-28-26(41)20(12-18-9-5-2-6-10-18)31-27(42)21-15-34(33-32-21)16-24(38)39/h1-10,15,19-20H,11-14,16H2,(H,28,41)(H,29,40)(H,30,35)(H,31,42)(H,36,37)(H,38,39)/t19-,20-/m0/s1
InChIKeyJGCZXIPBMUFPFQ-PMACEKPBSA-N
MW579.57 g/mol
LogP-1.25
Rot. Bonds15

About 2-[[(2S)-2-[[2-[[(2S)-2-[[1-(carboxymethyl)triazole-4-carbonyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid

2-[[(2S)-2-[[2-[[(2S)-2-[[1-(carboxymethyl)triazole-4-carbonyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid (PubChem CID 11827991) has the molecular formula C27H29N7O8 and a molecular weight of 579.57 g/mol. Its IUPAC name is 2-[[(2S)-2-[[2-[[(2S)-2-[[1-(carboxymethyl)triazole-4-carbonyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[[2-[[(2S)-2-[[1-(carboxymethyl)triazole-4-carbonyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
PubChem CID11827991
Molecular FormulaC27H29N7O8
Molecular Weight579.57 g/mol
Exact Mass579.21
IUPAC Name2-[[(2S)-2-[[2-[[(2S)-2-[[1-(carboxymethyl)triazole-4-carbonyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cn(CC(=O)O)nn1
InChIInChI=1S/C27H29N7O8/c35-22(30-19(25(40)29-14-23(36)37)11-17-7-3-1-4-8-17)13-28-26(41)20(12-18-9-5-2-6-10-18)31-27(42)21-15-34(33-32-21)16-24(38)39/h1-10,15,19-20H,11-14,16H2,(H,28,41)(H,29,40)(H,30,35)(H,31,42)(H,36,37)(H,38,39)/t19-,20-/m0/s1
InChIKeyJGCZXIPBMUFPFQ-PMACEKPBSA-N
XLogP-1.25
TPSA221.71 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.57
LogP ≤ 5-1.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 2-[[(2S)-2-[[2-[[(2S)-2-[[1-(carboxymethyl)triazole-4-carbonyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid with MolForge

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Related Compounds

2-[[(2S)-2-[[2-[[(2S)-2-[[1-(2-amino-2-phenylethyl)triazole-4-carbonyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 11814276
2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetic acid
CID 11265903
2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]acetic acid
CID 6992441
2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid
CID 10268658
2-[[(2S)-2-[(6-methylimidazo[1,2-a]pyridine-2-carbonyl)amino]-3-phenylpropanoyl]amino]acetic acid
CID 72880150
2-[[(2S)-2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]acetic acid
CID 124704803
methyl (2S)-2-[[1-[(2,6-difluorophenyl)methyl]triazole-4-carbonyl]amino]-3-phenylpropanoate
CID 42557640
2-[[2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]acetyl]amino]acetic acid
CID 70669722
2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 14409834
4-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
CID 18489964
(2S)-2-amino-N-[2-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-3-phenylpropanamide
CID 102315829
2-[[2-[[2-[[(2S)-2-[[2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 175957602

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[2-[[(2S)-2-[[1-(carboxymethyl)triazole-4-carbonyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-[[2-[[(2S)-2-[[1-(carboxymethyl)triazole-4-carbonyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid (CID 11827991) is 2-[[(2S)-2-[[2-[[(2S)-2-[[1-(carboxymethyl)triazole-4-carbonyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-[[2-[[(2S)-2-[[1-(carboxymethyl)triazole-4-carbonyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-[[2-[[(2S)-2-[[1-(carboxymethyl)triazole-4-carbonyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid is O=C(O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cn(CC(=O)O)nn1.
What is the InChIKey of 2-[[(2S)-2-[[2-[[(2S)-2-[[1-(carboxymethyl)triazole-4-carbonyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid?
The InChIKey is JGCZXIPBMUFPFQ-PMACEKPBSA-N. The full InChI is InChI=1S/C27H29N7O8/c35-22(30-19(25(40)29-14-23(36)37)11-17-7-3-1-4-8-17)13-28-26(41)20(12-18-9-5-2-6-10-18)31-27(42)21-15-34(33-32-21)16-24(38)39/h1-10,15,19-20H,11-14,16H2,(H,28,41)(H,29,40)(H,30,35)(H,31,42)(H,36,37)(H,38,39)/t19-,20-/m0/s1.
What are the key properties of 2-[[(2S)-2-[[2-[[(2S)-2-[[1-(carboxymethyl)triazole-4-carbonyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid?
2-[[(2S)-2-[[2-[[(2S)-2-[[1-(carboxymethyl)triazole-4-carbonyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid has a molecular weight of 579.57 g/mol, XLogP of -1.25, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[2-[[(2S)-2-[[1-(carboxymethyl)triazole-4-carbonyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid is sourced from PubChem (CID 11827991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).