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

C24H33N9O6 — CID 118953246

IUPAC2-[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
SMILESCC[C@H](C)[C@H](NC(=O)CN(C)CC(=O)O)C(=O)NCC(=O)N1c2ccccc2C[C@H]1C(=O)NCc1nn[nH]n1
InChIInChI=1S/C24H33N9O6/c1-4-14(2)22(27-19(34)12-32(3)13-21(36)37)24(39)26-11-20(35)33-16-8-6-5-7-15(16)9-17(33)23(38)25-10-18-28-30-31-29-18/h5-8,14,17,22H,4,9-13H2,1-3H3,(H,25,38)(H,26,39)(H,27,34)(H,36,37)(H,28,29,30,31)/t14-,17-,22-/m0/s1
InChIKeyVFPBWFYANJYGDK-JKXTWKSPSA-N
MW543.59 g/mol
LogP-1.56
Rot. Bonds13

About 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

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 (PubChem CID 118953246) has the molecular formula C24H33N9O6 and a molecular weight of 543.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID118953246
Molecular FormulaC24H33N9O6
Molecular Weight543.59 g/mol
Exact Mass543.26
IUPAC Name2-[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
SMILESCC[C@H](C)[C@H](NC(=O)CN(C)CC(=O)O)C(=O)NCC(=O)N1c2ccccc2C[C@H]1C(=O)NCc1nn[nH]n1
InChIInChI=1S/C24H33N9O6/c1-4-14(2)22(27-19(34)12-32(3)13-21(36)37)24(39)26-11-20(35)33-16-8-6-5-7-15(16)9-17(33)23(38)25-10-18-28-30-31-29-18/h5-8,14,17,22H,4,9-13H2,1-3H3,(H,25,38)(H,26,39)(H,27,34)(H,36,37)(H,28,29,30,31)/t14-,17-,22-/m0/s1
InChIKeyVFPBWFYANJYGDK-JKXTWKSPSA-N
XLogP-1.56
TPSA202.61 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.59
LogP ≤ 5-1.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

(2S)-1-[2-[[(2S,3S)-2-(3-aminopropanoylamino)-3-methylpentanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide
CID 86273057
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
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
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
pyridin-2-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 86297512
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
(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
(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
(3R,6S,7S)-3-amino-7-methyl-4-oxo-6-[[2-oxo-2-[(2S)-2-(2H-tetrazol-5-ylmethylcarbamoyl)-2,3-dihydroindol-1-yl]ethyl]carbamoyl]nonanoic acid
CID 147316771
(2S)-1-[2-[2-[(2-phenylacetyl)amino]propanoylamino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide
CID 126723003

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](C)[C@H](NC(=O)CN(C)CC(=O)O)C(=O)NCC(=O)N1c2ccccc2C[C@H]1C(=O)NCc1nn[nH]n1.
What is the InChIKey of 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?
The InChIKey is VFPBWFYANJYGDK-JKXTWKSPSA-N. The full InChI is InChI=1S/C24H33N9O6/c1-4-14(2)22(27-19(34)12-32(3)13-21(36)37)24(39)26-11-20(35)33-16-8-6-5-7-15(16)9-17(33)23(38)25-10-18-28-30-31-29-18/h5-8,14,17,22H,4,9-13H2,1-3H3,(H,25,38)(H,26,39)(H,27,34)(H,36,37)(H,28,29,30,31)/t14-,17-,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 543.59 g/mol, XLogP of -1.56, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118953246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).