3-(1H-indol-3-yl)-2-[[5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid

C31H31N3O7 — CID 3832057

IUPAC3-(1H-indol-3-yl)-2-[[5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
SMILESO=C(CCC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1
InChIInChI=1S/C31H31N3O7/c35-28(40-19-21-9-3-1-4-10-21)16-15-26(34-31(39)41-20-22-11-5-2-6-12-22)29(36)33-27(30(37)38)17-23-18-32-25-14-8-7-13-24(23)25/h1-14,18,26-27,32H,15-17,19-20H2,(H,33,36)(H,34,39)(H,37,38)
InChIKeyVPOFTLMLPCNYQF-UHFFFAOYSA-N
MW557.60 g/mol
LogP4.10
Rot. Bonds13

About 3-(1H-indol-3-yl)-2-[[5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid

3-(1H-indol-3-yl)-2-[[5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid (PubChem CID 3832057) has the molecular formula C31H31N3O7 and a molecular weight of 557.60 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-2-[[5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-2-[[5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
PubChem CID3832057
Molecular FormulaC31H31N3O7
Molecular Weight557.60 g/mol
Exact Mass557.22
IUPAC Name3-(1H-indol-3-yl)-2-[[5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
SMILESO=C(CCC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1
InChIInChI=1S/C31H31N3O7/c35-28(40-19-21-9-3-1-4-10-21)16-15-26(34-31(39)41-20-22-11-5-2-6-12-22)29(36)33-27(30(37)38)17-23-18-32-25-14-8-7-13-24(23)25/h1-14,18,26-27,32H,15-17,19-20H2,(H,33,36)(H,34,39)(H,37,38)
InChIKeyVPOFTLMLPCNYQF-UHFFFAOYSA-N
XLogP4.10
TPSA146.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.60
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

dibenzyl (2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanedioate
CID 25186248
(2R)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 15755326
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 14160293
(2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoic acid
CID 26792976
(2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 86308239
benzyl (4S)-4-amino-5-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-5-oxopentanoate
CID 70274414
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoic acid
CID 110187506
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoyl]amino]propanoic acid
CID 101398084
benzyl N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 21074407
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
benzyl 2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 3704097
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

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-2-[[5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid?
The IUPAC name of 3-(1H-indol-3-yl)-2-[[5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid (CID 3832057) is 3-(1H-indol-3-yl)-2-[[5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid.
What is the SMILES notation for 3-(1H-indol-3-yl)-2-[[5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid?
The canonical SMILES for 3-(1H-indol-3-yl)-2-[[5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid is O=C(CCC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1.
What is the InChIKey of 3-(1H-indol-3-yl)-2-[[5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid?
The InChIKey is VPOFTLMLPCNYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O7/c35-28(40-19-21-9-3-1-4-10-21)16-15-26(34-31(39)41-20-22-11-5-2-6-12-22)29(36)33-27(30(37)38)17-23-18-32-25-14-8-7-13-24(23)25/h1-14,18,26-27,32H,15-17,19-20H2,(H,33,36)(H,34,39)(H,37,38).
What are the key properties of 3-(1H-indol-3-yl)-2-[[5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid?
3-(1H-indol-3-yl)-2-[[5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid has a molecular weight of 557.60 g/mol, XLogP of 4.10, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-2-[[5-oxo-5-phenylmethoxy-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid is sourced from PubChem (CID 3832057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).