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

C26H36N8O6 — CID 118953355

IUPAC2,2-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
SMILESCC[C@H](C)[C@H](NC(=O)CCC(C)(C)C(=O)O)C(=O)NCC(=O)N1c2ccccc2C[C@H]1C(=O)NCc1nn[nH]n1
InChIInChI=1S/C26H36N8O6/c1-5-15(2)22(29-20(35)10-11-26(3,4)25(39)40)24(38)28-14-21(36)34-17-9-7-6-8-16(17)12-18(34)23(37)27-13-19-30-32-33-31-19/h6-9,15,18,22H,5,10-14H2,1-4H3,(H,27,37)(H,28,38)(H,29,35)(H,39,40)(H,30,31,32,33)/t15-,18-,22-/m0/s1
InChIKeyUYNNJHKTQDQBMT-VPKVUBIPSA-N
MW556.62 g/mol
LogP0.31
Rot. Bonds13

About 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

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 (PubChem CID 118953355) has the molecular formula C26H36N8O6 and a molecular weight of 556.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,2-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
PubChem CID118953355
Molecular FormulaC26H36N8O6
Molecular Weight556.62 g/mol
Exact Mass556.28
IUPAC Name2,2-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
SMILESCC[C@H](C)[C@H](NC(=O)CCC(C)(C)C(=O)O)C(=O)NCC(=O)N1c2ccccc2C[C@H]1C(=O)NCc1nn[nH]n1
InChIInChI=1S/C26H36N8O6/c1-5-15(2)22(29-20(35)10-11-26(3,4)25(39)40)24(38)28-14-21(36)34-17-9-7-6-8-16(17)12-18(34)23(37)27-13-19-30-32-33-31-19/h6-9,15,18,22H,5,10-14H2,1-4H3,(H,27,37)(H,28,38)(H,29,35)(H,39,40)(H,30,31,32,33)/t15-,18-,22-/m0/s1
InChIKeyUYNNJHKTQDQBMT-VPKVUBIPSA-N
XLogP0.31
TPSA199.37 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.62
LogP ≤ 50.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 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 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-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-[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
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-[[(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
(2S)-1-[2-[2-[(2-phenylacetyl)amino]propanoylamino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide
CID 126723003
(2S)-1-[2-[[(2S)-3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide
CID 118953275

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](C)[C@H](NC(=O)CCC(C)(C)C(=O)O)C(=O)NCC(=O)N1c2ccccc2C[C@H]1C(=O)NCc1nn[nH]n1.
What is the InChIKey of 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?
The InChIKey is UYNNJHKTQDQBMT-VPKVUBIPSA-N. The full InChI is InChI=1S/C26H36N8O6/c1-5-15(2)22(29-20(35)10-11-26(3,4)25(39)40)24(38)28-14-21(36)34-17-9-7-6-8-16(17)12-18(34)23(37)27-13-19-30-32-33-31-19/h6-9,15,18,22H,5,10-14H2,1-4H3,(H,27,37)(H,28,38)(H,29,35)(H,39,40)(H,30,31,32,33)/t15-,18-,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 556.62 g/mol, XLogP of 0.31, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118953355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).