N-(2-methylpropyl)-2-[[2-[[[(2S)-oxolan-2-yl]methyl-propanoylamino]methyl]pyrrol-1-yl]methyl]-1,3-oxazole-4-carboxamide

C22H32N4O4 — CID 7301666

IUPACN-(2-methylpropyl)-2-[[2-[[[(2S)-oxolan-2-yl]methyl-propanoylamino]methyl]pyrrol-1-yl]methyl]-1,3-oxazole-4-carboxamide
SMILESCCC(=O)N(Cc1cccn1Cc1nc(C(=O)NCC(C)C)co1)C[C@@H]1CCCO1
InChIInChI=1S/C22H32N4O4/c1-4-21(27)26(13-18-8-6-10-29-18)12-17-7-5-9-25(17)14-20-24-19(15-30-20)22(28)23-11-16(2)3/h5,7,9,15-16,18H,4,6,8,10-14H2,1-3H3,(H,23,28)/t18-/m0/s1
InChIKeyBPLJDDOQOAAZRB-SFHVURJKSA-N
MW416.52 g/mol
LogP2.83
Rot. Bonds10

About N-(2-methylpropyl)-2-[[2-[[[(2S)-oxolan-2-yl]methyl-propanoylamino]methyl]pyrrol-1-yl]methyl]-1,3-oxazole-4-carboxamide

N-(2-methylpropyl)-2-[[2-[[[(2S)-oxolan-2-yl]methyl-propanoylamino]methyl]pyrrol-1-yl]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 7301666) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is N-(2-methylpropyl)-2-[[2-[[[(2S)-oxolan-2-yl]methyl-propanoylamino]methyl]pyrrol-1-yl]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-2-[[2-[[[(2S)-oxolan-2-yl]methyl-propanoylamino]methyl]pyrrol-1-yl]methyl]-1,3-oxazole-4-carboxamide
PubChem CID7301666
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC NameN-(2-methylpropyl)-2-[[2-[[[(2S)-oxolan-2-yl]methyl-propanoylamino]methyl]pyrrol-1-yl]methyl]-1,3-oxazole-4-carboxamide
SMILESCCC(=O)N(Cc1cccn1Cc1nc(C(=O)NCC(C)C)co1)C[C@@H]1CCCO1
InChIInChI=1S/C22H32N4O4/c1-4-21(27)26(13-18-8-6-10-29-18)12-17-7-5-9-25(17)14-20-24-19(15-30-20)22(28)23-11-16(2)3/h5,7,9,15-16,18H,4,6,8,10-14H2,1-3H3,(H,23,28)/t18-/m0/s1
InChIKeyBPLJDDOQOAAZRB-SFHVURJKSA-N
XLogP2.83
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[[oxolan-2-ylmethyl(propanoyl)amino]methyl]pyrrol-1-yl]methyl]-N-(1-phenylethyl)-1,3-oxazole-4-carboxamide
CID 42787300
N-[[1-[[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]pyrrol-2-yl]methyl]-N-(oxolan-2-ylmethyl)propanamide
CID 4590268
2-[[octanoyl(oxolan-2-ylmethyl)amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 4676546
2-[[cyclopropanecarbonyl(oxolan-2-ylmethyl)amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 4569568
2-[[butanoyl(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 4677141
N-[[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]methyl]-N-(oxolan-2-ylmethyl)propanamide
CID 42819265
2-[[(4-ethoxyphenyl)methyl-[(4-fluorophenyl)methyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
CID 93156261
2-[[(3-methoxyphenyl)methyl-propan-2-ylamino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42835092
2-[(4-benzylpiperazin-1-yl)methyl]-N-(cyclopropylmethyl)-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 45190486
N-(2-methylpropyl)-6-(oxolan-2-ylmethylamino)pyridazine-3-carboxamide
CID 109111164
2-[[cyclohexylcarbamoyl(2-methylpropyl)amino]methyl]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide
CID 1195816
2-[[(2-methylphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 46001176

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-2-[[2-[[[(2S)-oxolan-2-yl]methyl-propanoylamino]methyl]pyrrol-1-yl]methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-(2-methylpropyl)-2-[[2-[[[(2S)-oxolan-2-yl]methyl-propanoylamino]methyl]pyrrol-1-yl]methyl]-1,3-oxazole-4-carboxamide (CID 7301666) is N-(2-methylpropyl)-2-[[2-[[[(2S)-oxolan-2-yl]methyl-propanoylamino]methyl]pyrrol-1-yl]methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-(2-methylpropyl)-2-[[2-[[[(2S)-oxolan-2-yl]methyl-propanoylamino]methyl]pyrrol-1-yl]methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-(2-methylpropyl)-2-[[2-[[[(2S)-oxolan-2-yl]methyl-propanoylamino]methyl]pyrrol-1-yl]methyl]-1,3-oxazole-4-carboxamide is CCC(=O)N(Cc1cccn1Cc1nc(C(=O)NCC(C)C)co1)C[C@@H]1CCCO1.
What is the InChIKey of N-(2-methylpropyl)-2-[[2-[[[(2S)-oxolan-2-yl]methyl-propanoylamino]methyl]pyrrol-1-yl]methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is BPLJDDOQOAAZRB-SFHVURJKSA-N. The full InChI is InChI=1S/C22H32N4O4/c1-4-21(27)26(13-18-8-6-10-29-18)12-17-7-5-9-25(17)14-20-24-19(15-30-20)22(28)23-11-16(2)3/h5,7,9,15-16,18H,4,6,8,10-14H2,1-3H3,(H,23,28)/t18-/m0/s1.
What are the key properties of N-(2-methylpropyl)-2-[[2-[[[(2S)-oxolan-2-yl]methyl-propanoylamino]methyl]pyrrol-1-yl]methyl]-1,3-oxazole-4-carboxamide?
N-(2-methylpropyl)-2-[[2-[[[(2S)-oxolan-2-yl]methyl-propanoylamino]methyl]pyrrol-1-yl]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 416.52 g/mol, XLogP of 2.83, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-2-[[2-[[[(2S)-oxolan-2-yl]methyl-propanoylamino]methyl]pyrrol-1-yl]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 7301666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).