1-methyl-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]pyrazole-3-carboxamide

C29H41N5O5 — CID 42638288

IUPAC1-methyl-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]pyrazole-3-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1ccn(C)n1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C29H41N5O5/c1-18(2)14-22(25(35)29(5)17-39-29)30-28(38)24(16-20-10-8-7-9-11-20)32-27(37)23(15-19(3)4)31-26(36)21-12-13-34(6)33-21/h7-13,18-19,22-24H,14-17H2,1-6H3,(H,30,38)(H,31,36)(H,32,37)/t22-,23-,24-,29+/m0/s1
InChIKeyXZQFYHUMDYVWSO-HGPRPZRGSA-N
MW539.68 g/mol
LogP2.18
Rot. Bonds14

About 1-methyl-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]pyrazole-3-carboxamide

1-methyl-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]pyrazole-3-carboxamide (PubChem CID 42638288) has the molecular formula C29H41N5O5 and a molecular weight of 539.68 g/mol. Its IUPAC name is 1-methyl-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]pyrazole-3-carboxamide
PubChem CID42638288
Molecular FormulaC29H41N5O5
Molecular Weight539.68 g/mol
Exact Mass539.31
IUPAC Name1-methyl-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]pyrazole-3-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1ccn(C)n1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C29H41N5O5/c1-18(2)14-22(25(35)29(5)17-39-29)30-28(38)24(16-20-10-8-7-9-11-20)32-27(37)23(15-19(3)4)31-26(36)21-12-13-34(6)33-21/h7-13,18-19,22-24H,14-17H2,1-6H3,(H,30,38)(H,31,36)(H,32,37)/t22-,23-,24-,29+/m0/s1
InChIKeyXZQFYHUMDYVWSO-HGPRPZRGSA-N
XLogP2.18
TPSA134.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.68
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-methyl-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]pyrazole-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]-1H-pyrazole-5-carboxamide
CID 42638287
N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]pyridazine-4-carboxamide
CID 42638453
N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]pyridine-4-carboxamide
CID 42638951
5-methyl-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]-1H-pyrazole-3-carboxamide
CID 44591473
(10S,13S)-13-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-12,15-dioxo-8-oxa-1,11,14-triazabicyclo[14.3.0]nonadeca-16,18-diene-10-carboxamide
CID 155519323
(4S,7S)-4-(methoxymethyl)-17-methyl-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2,5-dioxo-9-oxa-3,6,17,18-tetrazabicyclo[14.3.0]nonadeca-1(16),18-diene-7-carboxamide
CID 155533771
(10S,13S)-13-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-12,15-dioxo-8-oxa-1,11,14,19-tetrazabicyclo[14.3.0]nonadeca-16,18-diene-10-carboxamide
CID 155534840
(4S,7S)-4-[2-(2,2-dimethylpropylamino)-2-oxoethyl]-18-methyl-N-[(4-methylphenyl)methyl]-2,5-dioxo-9-oxa-3,6,18,19-tetrazabicyclo[15.3.0]icosa-1(17),19-diene-7-carboxamide
CID 155551071
(11S,14S)-14-(methoxymethyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-13,16-dioxo-9-oxa-1,12,15,20-tetrazabicyclo[15.3.0]icosa-17,19-diene-11-carboxamide
CID 155551193
US9670210, Example 42 (1R,2S) inverted question markN-({4-(methoxymethyl)-1-[(1-methyl-1H-pyrazol-3-yl)carbonyl]piperidin-4-yl}methyl)-2-phenylcyclopropanamine
CID 118302743
US20230286943, Example 14
CID 162362434
US20230286943, Example 12
CID 166871515

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]pyrazole-3-carboxamide?
The IUPAC name of 1-methyl-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]pyrazole-3-carboxamide (CID 42638288) is 1-methyl-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-methyl-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]pyrazole-3-carboxamide?
The canonical SMILES for 1-methyl-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]pyrazole-3-carboxamide is CC(C)C[C@H](NC(=O)c1ccn(C)n1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.
What is the InChIKey of 1-methyl-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]pyrazole-3-carboxamide?
The InChIKey is XZQFYHUMDYVWSO-HGPRPZRGSA-N. The full InChI is InChI=1S/C29H41N5O5/c1-18(2)14-22(25(35)29(5)17-39-29)30-28(38)24(16-20-10-8-7-9-11-20)32-27(37)23(15-19(3)4)31-26(36)21-12-13-34(6)33-21/h7-13,18-19,22-24H,14-17H2,1-6H3,(H,30,38)(H,31,36)(H,32,37)/t22-,23-,24-,29+/m0/s1.
What are the key properties of 1-methyl-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]pyrazole-3-carboxamide?
1-methyl-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]pyrazole-3-carboxamide has a molecular weight of 539.68 g/mol, XLogP of 2.18, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 42638288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).