(2S)-1-[2-[2-[(2-phenylacetyl)amino]propanoylamino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide

C24H26N8O4 — CID 126723003

IUPAC(2S)-1-[2-[2-[(2-phenylacetyl)amino]propanoylamino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide
SMILESCC(NC(=O)Cc1ccccc1)C(=O)NCC(=O)N1c2ccccc2C[C@H]1C(=O)NCc1nn[nH]n1
InChIInChI=1S/C24H26N8O4/c1-15(27-21(33)11-16-7-3-2-4-8-16)23(35)26-14-22(34)32-18-10-6-5-9-17(18)12-19(32)24(36)25-13-20-28-30-31-29-20/h2-10,15,19H,11-14H2,1H3,(H,25,36)(H,26,35)(H,27,33)(H,28,29,30,31)/t15?,19-/m0/s1
InChIKeyYQRNBEKYQQHRBR-FUBQLUNQSA-N
MW490.52 g/mol
LogP-0.36
Rot. Bonds9

About (2S)-1-[2-[2-[(2-phenylacetyl)amino]propanoylamino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide

(2S)-1-[2-[2-[(2-phenylacetyl)amino]propanoylamino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide (PubChem CID 126723003) has the molecular formula C24H26N8O4 and a molecular weight of 490.52 g/mol. Its IUPAC name is (2S)-1-[2-[2-[(2-phenylacetyl)amino]propanoylamino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[2-[(2-phenylacetyl)amino]propanoylamino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide
PubChem CID126723003
Molecular FormulaC24H26N8O4
Molecular Weight490.52 g/mol
Exact Mass490.21
IUPAC Name(2S)-1-[2-[2-[(2-phenylacetyl)amino]propanoylamino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide
SMILESCC(NC(=O)Cc1ccccc1)C(=O)NCC(=O)N1c2ccccc2C[C@H]1C(=O)NCc1nn[nH]n1
InChIInChI=1S/C24H26N8O4/c1-15(27-21(33)11-16-7-3-2-4-8-16)23(35)26-14-22(34)32-18-10-6-5-9-17(18)12-19(32)24(36)25-13-20-28-30-31-29-20/h2-10,15,19H,11-14H2,1H3,(H,25,36)(H,26,35)(H,27,33)(H,28,29,30,31)/t15?,19-/m0/s1
InChIKeyYQRNBEKYQQHRBR-FUBQLUNQSA-N
XLogP-0.36
TPSA162.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 5-0.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(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
(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
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
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-[[(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
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
(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-[[(2S,3S)-3-methyl-2-(pyrimidin-2-ylmethyl)pentanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide
CID 158322262
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
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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[2-[(2-phenylacetyl)amino]propanoylamino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide?
The IUPAC name of (2S)-1-[2-[2-[(2-phenylacetyl)amino]propanoylamino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide (CID 126723003) is (2S)-1-[2-[2-[(2-phenylacetyl)amino]propanoylamino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[2-[(2-phenylacetyl)amino]propanoylamino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[2-[(2-phenylacetyl)amino]propanoylamino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide is CC(NC(=O)Cc1ccccc1)C(=O)NCC(=O)N1c2ccccc2C[C@H]1C(=O)NCc1nn[nH]n1.
What is the InChIKey of (2S)-1-[2-[2-[(2-phenylacetyl)amino]propanoylamino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide?
The InChIKey is YQRNBEKYQQHRBR-FUBQLUNQSA-N. The full InChI is InChI=1S/C24H26N8O4/c1-15(27-21(33)11-16-7-3-2-4-8-16)23(35)26-14-22(34)32-18-10-6-5-9-17(18)12-19(32)24(36)25-13-20-28-30-31-29-20/h2-10,15,19H,11-14H2,1H3,(H,25,36)(H,26,35)(H,27,33)(H,28,29,30,31)/t15?,19-/m0/s1.
What are the key properties of (2S)-1-[2-[2-[(2-phenylacetyl)amino]propanoylamino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide?
(2S)-1-[2-[2-[(2-phenylacetyl)amino]propanoylamino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide has a molecular weight of 490.52 g/mol, XLogP of -0.36, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[2-[(2-phenylacetyl)amino]propanoylamino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide is sourced from PubChem (CID 126723003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).