3-(1H-indol-3-yl)-2-[[3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoic acid

C30H38N4O6 — CID 70542472

IUPAC3-(1H-indol-3-yl)-2-[[3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoic acid
SMILESCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C30H38N4O6/c1-18(2)25(27(36)32-24(28(37)38)16-20-17-31-22-14-10-9-13-21(20)22)34-26(35)23(15-19-11-7-6-8-12-19)33-29(39)40-30(3,4)5/h6-14,17-18,23-25,31H,15-16H2,1-5H3,(H,32,36)(H,33,39)(H,34,35)(H,37,38)
InChIKeyNABQSTPPHCUPAY-UHFFFAOYSA-N
MW550.66 g/mol
LogP3.56
Rot. Bonds11

About 3-(1H-indol-3-yl)-2-[[3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoic acid

3-(1H-indol-3-yl)-2-[[3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoic acid (PubChem CID 70542472) has the molecular formula C30H38N4O6 and a molecular weight of 550.66 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-2-[[3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-2-[[3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoic acid
PubChem CID70542472
Molecular FormulaC30H38N4O6
Molecular Weight550.66 g/mol
Exact Mass550.28
IUPAC Name3-(1H-indol-3-yl)-2-[[3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoic acid
SMILESCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C30H38N4O6/c1-18(2)25(27(36)32-24(28(37)38)16-20-17-31-22-14-10-9-13-21(20)22)34-26(35)23(15-19-11-7-6-8-12-19)33-29(39)40-30(3,4)5/h6-14,17-18,23-25,31H,15-16H2,1-5H3,(H,32,36)(H,33,39)(H,34,35)(H,37,38)
InChIKeyNABQSTPPHCUPAY-UHFFFAOYSA-N
XLogP3.56
TPSA149.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.66
LogP ≤ 53.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 3-(1H-indol-3-yl)-2-[[3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 3608512
(2R)-2-[2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 68654328
(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 15755327
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 22702411
2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 3711766
3-amino-4-[[1-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18254363
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 18301524
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18302205
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18260069
(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanedioic acid
CID 91287031
(3R)-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 11490965

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-2-[[3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoic acid?
The IUPAC name of 3-(1H-indol-3-yl)-2-[[3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoic acid (CID 70542472) is 3-(1H-indol-3-yl)-2-[[3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoic acid.
What is the SMILES notation for 3-(1H-indol-3-yl)-2-[[3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoic acid?
The canonical SMILES for 3-(1H-indol-3-yl)-2-[[3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoic acid is CC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 3-(1H-indol-3-yl)-2-[[3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoic acid?
The InChIKey is NABQSTPPHCUPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O6/c1-18(2)25(27(36)32-24(28(37)38)16-20-17-31-22-14-10-9-13-21(20)22)34-26(35)23(15-19-11-7-6-8-12-19)33-29(39)40-30(3,4)5/h6-14,17-18,23-25,31H,15-16H2,1-5H3,(H,32,36)(H,33,39)(H,34,35)(H,37,38).
What are the key properties of 3-(1H-indol-3-yl)-2-[[3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoic acid?
3-(1H-indol-3-yl)-2-[[3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoic acid has a molecular weight of 550.66 g/mol, XLogP of 3.56, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-2-[[3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoyl]amino]propanoic acid is sourced from PubChem (CID 70542472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).