2-[3-[2-[[3-methyl-1-oxo-1-[[2-oxo-2-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]amino]pentan-2-yl]amino]-2-oxoethyl]phenyl]acetic acid

C29H34N8O6 — CID 134283678

IUPAC2-[3-[2-[[3-methyl-1-oxo-1-[[2-oxo-2-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]amino]pentan-2-yl]amino]-2-oxoethyl]phenyl]acetic acid
SMILESCCC(C)C(NC(=O)Cc1cccc(CC(=O)O)c1)C(=O)NCC(=O)N1c2ccccc2C[C@H]1C(=O)NCc1nn[nH]n1
InChIInChI=1S/C29H34N8O6/c1-3-17(2)27(32-24(38)12-18-7-6-8-19(11-18)13-26(40)41)29(43)31-16-25(39)37-21-10-5-4-9-20(21)14-22(37)28(42)30-15-23-33-35-36-34-23/h4-11,17,22,27H,3,12-16H2,1-2H3,(H,30,42)(H,31,43)(H,32,38)(H,40,41)(H,33,34,35,36)/t17?,22-,27?/m0/s1
InChIKeySIGUGRGFFYBILV-CIEIFYGXSA-N
MW590.64 g/mol
LogP0.29
Rot. Bonds13

About 2-[3-[2-[[3-methyl-1-oxo-1-[[2-oxo-2-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]amino]pentan-2-yl]amino]-2-oxoethyl]phenyl]acetic acid

2-[3-[2-[[3-methyl-1-oxo-1-[[2-oxo-2-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]amino]pentan-2-yl]amino]-2-oxoethyl]phenyl]acetic acid (PubChem CID 134283678) has the molecular formula C29H34N8O6 and a molecular weight of 590.64 g/mol. Its IUPAC name is 2-[3-[2-[[3-methyl-1-oxo-1-[[2-oxo-2-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]amino]pentan-2-yl]amino]-2-oxoethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[[3-methyl-1-oxo-1-[[2-oxo-2-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]amino]pentan-2-yl]amino]-2-oxoethyl]phenyl]acetic acid
PubChem CID134283678
Molecular FormulaC29H34N8O6
Molecular Weight590.64 g/mol
Exact Mass590.26
IUPAC Name2-[3-[2-[[3-methyl-1-oxo-1-[[2-oxo-2-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]amino]pentan-2-yl]amino]-2-oxoethyl]phenyl]acetic acid
SMILESCCC(C)C(NC(=O)Cc1cccc(CC(=O)O)c1)C(=O)NCC(=O)N1c2ccccc2C[C@H]1C(=O)NCc1nn[nH]n1
InChIInChI=1S/C29H34N8O6/c1-3-17(2)27(32-24(38)12-18-7-6-8-19(11-18)13-26(40)41)29(43)31-16-25(39)37-21-10-5-4-9-20(21)14-22(37)28(42)30-15-23-33-35-36-34-23/h4-11,17,22,27H,3,12-16H2,1-2H3,(H,30,42)(H,31,43)(H,32,38)(H,40,41)(H,33,34,35,36)/t17?,22-,27?/m0/s1
InChIKeySIGUGRGFFYBILV-CIEIFYGXSA-N
XLogP0.29
TPSA199.37 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.64
LogP ≤ 50.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-[3-[2-[[3-methyl-1-oxo-1-[[2-oxo-2-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]amino]pentan-2-yl]amino]-2-oxoethyl]phenyl]acetic acid with MolForge

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Related Compounds

2-[methyl-[2-[[(2S,3S)-3-methyl-1-oxo-1-[[2-oxo-2-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]amino]pentan-2-yl]amino]-2-oxoethyl]amino]acetic acid
CID 118953246
(2S)-1-[2-[[(2S,3S)-2-(3-aminopropanoylamino)-3-methylpentanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide
CID 86273057
(2S)-1-[2-[[(2S,3R)-3-hydroxy-2-[(2-phenylacetyl)amino]butanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide
CID 118953256
trimethyl-[(2S)-1-[2-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]acetyl]-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-5-yl]azanium
CID 118953362
2-amino-4-[[3-methyl-1-oxo-1-[[2-oxo-2-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]amino]pentan-2-yl]amino]-4-oxobutanoic acid
CID 134283643
(2S)-1-[2-[2-[(2-phenylacetyl)amino]propanoylamino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide
CID 126723003
2,2-dimethyl-5-[[(2S,3S)-3-methyl-1-oxo-1-[[2-oxo-2-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]amino]pentan-2-yl]amino]-5-oxopentanoic acid
CID 118953355
2-[[(2S,3S)-3-methyl-1-oxo-1-[[2-oxo-2-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]amino]pentan-2-yl]carbamoyl]cyclopentane-1-carboxylic acid
CID 86273778
(2S)-1-[2-[[(3S)-2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-methylpentanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide
CID 86297515
3-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-4-oxo-4-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]butanoic acid
CID 118953386
pyridin-4-yl N-[(3S)-3-methyl-1-oxo-1-[[2-oxo-2-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]amino]pentan-2-yl]carbamate
CID 86297314
4-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-5-oxo-5-[2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]pentanoic acid
CID 118953374

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[3-methyl-1-oxo-1-[[2-oxo-2-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]amino]pentan-2-yl]amino]-2-oxoethyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[2-[[3-methyl-1-oxo-1-[[2-oxo-2-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]amino]pentan-2-yl]amino]-2-oxoethyl]phenyl]acetic acid (CID 134283678) is 2-[3-[2-[[3-methyl-1-oxo-1-[[2-oxo-2-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]amino]pentan-2-yl]amino]-2-oxoethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[[3-methyl-1-oxo-1-[[2-oxo-2-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]amino]pentan-2-yl]amino]-2-oxoethyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[[3-methyl-1-oxo-1-[[2-oxo-2-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]amino]pentan-2-yl]amino]-2-oxoethyl]phenyl]acetic acid is CCC(C)C(NC(=O)Cc1cccc(CC(=O)O)c1)C(=O)NCC(=O)N1c2ccccc2C[C@H]1C(=O)NCc1nn[nH]n1.
What is the InChIKey of 2-[3-[2-[[3-methyl-1-oxo-1-[[2-oxo-2-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]amino]pentan-2-yl]amino]-2-oxoethyl]phenyl]acetic acid?
The InChIKey is SIGUGRGFFYBILV-CIEIFYGXSA-N. The full InChI is InChI=1S/C29H34N8O6/c1-3-17(2)27(32-24(38)12-18-7-6-8-19(11-18)13-26(40)41)29(43)31-16-25(39)37-21-10-5-4-9-20(21)14-22(37)28(42)30-15-23-33-35-36-34-23/h4-11,17,22,27H,3,12-16H2,1-2H3,(H,30,42)(H,31,43)(H,32,38)(H,40,41)(H,33,34,35,36)/t17?,22-,27?/m0/s1.
What are the key properties of 2-[3-[2-[[3-methyl-1-oxo-1-[[2-oxo-2-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]amino]pentan-2-yl]amino]-2-oxoethyl]phenyl]acetic acid?
2-[3-[2-[[3-methyl-1-oxo-1-[[2-oxo-2-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]amino]pentan-2-yl]amino]-2-oxoethyl]phenyl]acetic acid has a molecular weight of 590.64 g/mol, XLogP of 0.29, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[3-methyl-1-oxo-1-[[2-oxo-2-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]amino]pentan-2-yl]amino]-2-oxoethyl]phenyl]acetic acid is sourced from PubChem (CID 134283678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).