(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid

C31H32N4O6 — CID 110187506

IUPAC(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C31H32N4O6/c1-20(28(36)34-27(30(38)39)17-23-18-32-25-15-9-8-14-24(23)25)33-29(37)26(16-21-10-4-2-5-11-21)35-31(40)41-19-22-12-6-3-7-13-22/h2-15,18,20,26-27,32H,16-17,19H2,1H3,(H,33,37)(H,34,36)(H,35,40)(H,38,39)/t20-,26+,27-/m0/s1
InChIKeyHUZUEFFYOUGSGD-BAURHKQJSA-N
MW556.62 g/mol
LogP3.32
Rot. Bonds12

About (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid

(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid (PubChem CID 110187506) has the molecular formula C31H32N4O6 and a molecular weight of 556.62 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid
PubChem CID110187506
Molecular FormulaC31H32N4O6
Molecular Weight556.62 g/mol
Exact Mass556.23
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C31H32N4O6/c1-20(28(36)34-27(30(38)39)17-23-18-32-25-15-9-8-14-24(23)25)33-29(37)26(16-21-10-4-2-5-11-21)35-31(40)41-19-22-12-6-3-7-13-22/h2-15,18,20,26-27,32H,16-17,19H2,1H3,(H,33,37)(H,34,36)(H,35,40)(H,38,39)/t20-,26+,27-/m0/s1
InChIKeyHUZUEFFYOUGSGD-BAURHKQJSA-N
XLogP3.32
TPSA149.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.62
LogP ≤ 53.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 86308239
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 14160293
benzyl 2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 3704097
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]propanoic acid
CID 101398084
methyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 15755276
2-[2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoylamino]-3-phenylpropanoic acid
CID 18239341
methyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 67908238
2-[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 18742319
benzyl N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 21074410
2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 19955189
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 71379758
2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 19950363

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid (CID 110187506) is (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid?
The InChIKey is HUZUEFFYOUGSGD-BAURHKQJSA-N. The full InChI is InChI=1S/C31H32N4O6/c1-20(28(36)34-27(30(38)39)17-23-18-32-25-15-9-8-14-24(23)25)33-29(37)26(16-21-10-4-2-5-11-21)35-31(40)41-19-22-12-6-3-7-13-22/h2-15,18,20,26-27,32H,16-17,19H2,1H3,(H,33,37)(H,34,36)(H,35,40)(H,38,39)/t20-,26+,27-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid?
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 556.62 g/mol, XLogP of 3.32, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 110187506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).