1-[(2S)-1-[[1-amino-1-oxo-3-(1H-pyrazol-5-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxyindole-2-carboxamide

C22H28N6O4 — CID 175871154

IUPAC1-[(2S)-1-[[1-amino-1-oxo-3-(1H-pyrazol-5-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxyindole-2-carboxamide
SMILESCOc1cccc2c1cc(C(N)=O)n2[C@@H](CC(C)C)C(=O)NC(Cc1ccn[nH]1)C(N)=O
InChIInChI=1S/C22H28N6O4/c1-12(2)9-18(22(31)26-15(20(23)29)10-13-7-8-25-27-13)28-16-5-4-6-19(32-3)14(16)11-17(28)21(24)30/h4-8,11-12,15,18H,9-10H2,1-3H3,(H2,23,29)(H2,24,30)(H,25,27)(H,26,31)/t15?,18-/m0/s1
InChIKeyQQEWGGPTPWMDSD-PKHIMPSTSA-N
MW440.50 g/mol
LogP1.27
Rot. Bonds10

About 1-[(2S)-1-[[1-amino-1-oxo-3-(1H-pyrazol-5-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxyindole-2-carboxamide

1-[(2S)-1-[[1-amino-1-oxo-3-(1H-pyrazol-5-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxyindole-2-carboxamide (PubChem CID 175871154) has the molecular formula C22H28N6O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is 1-[(2S)-1-[[1-amino-1-oxo-3-(1H-pyrazol-5-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxyindole-2-carboxamide.

Molecular Properties

Compound Name1-[(2S)-1-[[1-amino-1-oxo-3-(1H-pyrazol-5-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxyindole-2-carboxamide
PubChem CID175871154
Molecular FormulaC22H28N6O4
Molecular Weight440.50 g/mol
Exact Mass440.22
IUPAC Name1-[(2S)-1-[[1-amino-1-oxo-3-(1H-pyrazol-5-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxyindole-2-carboxamide
SMILESCOc1cccc2c1cc(C(N)=O)n2[C@@H](CC(C)C)C(=O)NC(Cc1ccn[nH]1)C(N)=O
InChIInChI=1S/C22H28N6O4/c1-12(2)9-18(22(31)26-15(20(23)29)10-13-7-8-25-27-13)28-16-5-4-6-19(32-3)14(16)11-17(28)21(24)30/h4-8,11-12,15,18H,9-10H2,1-3H3,(H2,23,29)(H2,24,30)(H,25,27)(H,26,31)/t15?,18-/m0/s1
InChIKeyQQEWGGPTPWMDSD-PKHIMPSTSA-N
XLogP1.27
TPSA158.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[[1-amino-1-oxo-3-(1H-pyrazol-5-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxyindole-2-carboxamide?
The IUPAC name of 1-[(2S)-1-[[1-amino-1-oxo-3-(1H-pyrazol-5-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxyindole-2-carboxamide (CID 175871154) is 1-[(2S)-1-[[1-amino-1-oxo-3-(1H-pyrazol-5-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxyindole-2-carboxamide.
What is the SMILES notation for 1-[(2S)-1-[[1-amino-1-oxo-3-(1H-pyrazol-5-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxyindole-2-carboxamide?
The canonical SMILES for 1-[(2S)-1-[[1-amino-1-oxo-3-(1H-pyrazol-5-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxyindole-2-carboxamide is COc1cccc2c1cc(C(N)=O)n2[C@@H](CC(C)C)C(=O)NC(Cc1ccn[nH]1)C(N)=O.
What is the InChIKey of 1-[(2S)-1-[[1-amino-1-oxo-3-(1H-pyrazol-5-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxyindole-2-carboxamide?
The InChIKey is QQEWGGPTPWMDSD-PKHIMPSTSA-N. The full InChI is InChI=1S/C22H28N6O4/c1-12(2)9-18(22(31)26-15(20(23)29)10-13-7-8-25-27-13)28-16-5-4-6-19(32-3)14(16)11-17(28)21(24)30/h4-8,11-12,15,18H,9-10H2,1-3H3,(H2,23,29)(H2,24,30)(H,25,27)(H,26,31)/t15?,18-/m0/s1.
What are the key properties of 1-[(2S)-1-[[1-amino-1-oxo-3-(1H-pyrazol-5-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxyindole-2-carboxamide?
1-[(2S)-1-[[1-amino-1-oxo-3-(1H-pyrazol-5-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxyindole-2-carboxamide has a molecular weight of 440.50 g/mol, XLogP of 1.27, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[[1-amino-1-oxo-3-(1H-pyrazol-5-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxyindole-2-carboxamide is sourced from PubChem (CID 175871154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).