(2S)-1-[2-[[(2S,3S)-3-methyl-2-(pyrimidin-2-ylmethyl)pentanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide

C24H29N9O3 — CID 158322262

IUPAC(2S)-1-[2-[[(2S,3S)-3-methyl-2-(pyrimidin-2-ylmethyl)pentanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide
SMILESCC[C@H](C)[C@H](Cc1ncccn1)C(=O)NCC(=O)N1c2ccccc2C[C@H]1C(=O)NCc1nn[nH]n1
InChIInChI=1S/C24H29N9O3/c1-3-15(2)17(12-20-25-9-6-10-26-20)23(35)28-14-22(34)33-18-8-5-4-7-16(18)11-19(33)24(36)27-13-21-29-31-32-30-21/h4-10,15,17,19H,3,11-14H2,1-2H3,(H,27,36)(H,28,35)(H,29,30,31,32)/t15-,17-,19-/m0/s1
InChIKeyGOZMGLWAGCZMOY-IEZWGBDMSA-N
MW491.56 g/mol
LogP0.58
Rot. Bonds10

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

(2S)-1-[2-[[(2S,3S)-3-methyl-2-(pyrimidin-2-ylmethyl)pentanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide (PubChem CID 158322262) has the molecular formula C24H29N9O3 and a molecular weight of 491.56 g/mol. Its IUPAC name is (2S)-1-[2-[[(2S,3S)-3-methyl-2-(pyrimidin-2-ylmethyl)pentanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[[(2S,3S)-3-methyl-2-(pyrimidin-2-ylmethyl)pentanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide
PubChem CID158322262
Molecular FormulaC24H29N9O3
Molecular Weight491.56 g/mol
Exact Mass491.24
IUPAC Name(2S)-1-[2-[[(2S,3S)-3-methyl-2-(pyrimidin-2-ylmethyl)pentanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide
SMILESCC[C@H](C)[C@H](Cc1ncccn1)C(=O)NCC(=O)N1c2ccccc2C[C@H]1C(=O)NCc1nn[nH]n1
InChIInChI=1S/C24H29N9O3/c1-3-15(2)17(12-20-25-9-6-10-26-20)23(35)28-14-22(34)33-18-8-5-4-7-16(18)11-19(33)24(36)27-13-21-29-31-32-30-21/h4-10,15,17,19H,3,11-14H2,1-2H3,(H,27,36)(H,28,35)(H,29,30,31,32)/t15-,17-,19-/m0/s1
InChIKeyGOZMGLWAGCZMOY-IEZWGBDMSA-N
XLogP0.58
TPSA158.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[2-[[(2S,3S)-3-methyl-2-(pyrimidin-2-ylmethyl)pentanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide with MolForge

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Related Compounds

(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
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
(2S)-1-[2-[[(2S,3S)-2-(3-aminopropanoylamino)-3-methylpentanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide
CID 86273057
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
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
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
(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-[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
(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-[[(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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[(2S,3S)-3-methyl-2-(pyrimidin-2-ylmethyl)pentanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide?
The IUPAC name of (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) is (2S)-1-[2-[[(2S,3S)-3-methyl-2-(pyrimidin-2-ylmethyl)pentanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[[(2S,3S)-3-methyl-2-(pyrimidin-2-ylmethyl)pentanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[[(2S,3S)-3-methyl-2-(pyrimidin-2-ylmethyl)pentanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide is CC[C@H](C)[C@H](Cc1ncccn1)C(=O)NCC(=O)N1c2ccccc2C[C@H]1C(=O)NCc1nn[nH]n1.
What is the InChIKey of (2S)-1-[2-[[(2S,3S)-3-methyl-2-(pyrimidin-2-ylmethyl)pentanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide?
The InChIKey is GOZMGLWAGCZMOY-IEZWGBDMSA-N. The full InChI is InChI=1S/C24H29N9O3/c1-3-15(2)17(12-20-25-9-6-10-26-20)23(35)28-14-22(34)33-18-8-5-4-7-16(18)11-19(33)24(36)27-13-21-29-31-32-30-21/h4-10,15,17,19H,3,11-14H2,1-2H3,(H,27,36)(H,28,35)(H,29,30,31,32)/t15-,17-,19-/m0/s1.
What are the key properties of (2S)-1-[2-[[(2S,3S)-3-methyl-2-(pyrimidin-2-ylmethyl)pentanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide?
(2S)-1-[2-[[(2S,3S)-3-methyl-2-(pyrimidin-2-ylmethyl)pentanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide has a molecular weight of 491.56 g/mol, XLogP of 0.58, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[(2S,3S)-3-methyl-2-(pyrimidin-2-ylmethyl)pentanoyl]amino]acetyl]-N-(2H-tetrazol-5-ylmethyl)-2,3-dihydroindole-2-carboxamide is sourced from PubChem (CID 158322262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).