(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid

C25H28N4O6 — CID 145458458

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C25H28N4O6/c26-18(13-16-14-27-19-9-5-4-8-17(16)19)23(32)29-21(12-15-6-2-1-3-7-15)24(33)28-20(25(34)35)10-11-22(30)31/h1-9,14,18,20-21,27H,10-13,26H2,(H,28,33)(H,29,32)(H,30,31)(H,34,35)/t18-,20-,21-/m0/s1
InChIKeyYTVJTXJTNRWJCR-JBACZVJFSA-N
MW480.52 g/mol
LogP1.20
Rot. Bonds12

About (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid

(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid (PubChem CID 145458458) has the molecular formula C25H28N4O6 and a molecular weight of 480.52 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
PubChem CID145458458
Molecular FormulaC25H28N4O6
Molecular Weight480.52 g/mol
Exact Mass480.20
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C25H28N4O6/c26-18(13-16-14-27-19-9-5-4-8-17(16)19)23(32)29-21(12-15-6-2-1-3-7-15)24(33)28-20(25(34)35)10-11-22(30)31/h1-9,14,18,20-21,27H,10-13,26H2,(H,28,33)(H,29,32)(H,30,31)(H,34,35)/t18-,20-,21-/m0/s1
InChIKeyYTVJTXJTNRWJCR-JBACZVJFSA-N
XLogP1.20
TPSA174.61 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.52
LogP ≤ 51.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 19948286
2-[[2-[[5-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 19944708
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 19947329
5-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 19943512
2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 19946698
4-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 19947344
4-amino-5-[[4-carboxy-1-[[1-[(1-carboxy-2-phenylethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18264792
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18483819
2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18231728
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19949098
4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
CID 18744012
4-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-[[1-(carboxymethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 19944311

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid (CID 145458458) is (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid is N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid?
The InChIKey is YTVJTXJTNRWJCR-JBACZVJFSA-N. The full InChI is InChI=1S/C25H28N4O6/c26-18(13-16-14-27-19-9-5-4-8-17(16)19)23(32)29-21(12-15-6-2-1-3-7-15)24(33)28-20(25(34)35)10-11-22(30)31/h1-9,14,18,20-21,27H,10-13,26H2,(H,28,33)(H,29,32)(H,30,31)(H,34,35)/t18-,20-,21-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid has a molecular weight of 480.52 g/mol, XLogP of 1.20, 12 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid is sourced from PubChem (CID 145458458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).