(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[(3-methylbenzoyl)-(oxolan-2-ylmethyl)amino]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-2-carboxamide

C32H45N5O5 — CID 23938709

IUPAC(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[(3-methylbenzoyl)-(oxolan-2-ylmethyl)amino]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-2-carboxamide
SMILESCc1cccc(C(=O)N(CC2CCCO2)C2CCN(C(=O)c3cc(C)on3)[C@@H](C(=O)NCC3CCC(CN)CC3)C2)c1
InChIInChI=1S/C32H45N5O5/c1-21-5-3-6-25(15-21)31(39)37(20-27-7-4-14-41-27)26-12-13-36(32(40)28-16-22(2)42-35-28)29(17-26)30(38)34-19-24-10-8-23(18-33)9-11-24/h3,5-6,15-16,23-24,26-27,29H,4,7-14,17-20,33H2,1-2H3,(H,34,38)/t23?,24?,26?,27?,29-/m1/s1
InChIKeyQOWBLOWWXQOPLJ-NCVCDVFISA-N
MW579.74 g/mol
LogP3.47
Rot. Bonds9

About (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[(3-methylbenzoyl)-(oxolan-2-ylmethyl)amino]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-2-carboxamide

(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[(3-methylbenzoyl)-(oxolan-2-ylmethyl)amino]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-2-carboxamide (PubChem CID 23938709) has the molecular formula C32H45N5O5 and a molecular weight of 579.74 g/mol. Its IUPAC name is (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[(3-methylbenzoyl)-(oxolan-2-ylmethyl)amino]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[(3-methylbenzoyl)-(oxolan-2-ylmethyl)amino]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-2-carboxamide
PubChem CID23938709
Molecular FormulaC32H45N5O5
Molecular Weight579.74 g/mol
Exact Mass579.34
IUPAC Name(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[(3-methylbenzoyl)-(oxolan-2-ylmethyl)amino]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-2-carboxamide
SMILESCc1cccc(C(=O)N(CC2CCCO2)C2CCN(C(=O)c3cc(C)on3)[C@@H](C(=O)NCC3CCC(CN)CC3)C2)c1
InChIInChI=1S/C32H45N5O5/c1-21-5-3-6-25(15-21)31(39)37(20-27-7-4-14-41-27)26-12-13-36(32(40)28-16-22(2)42-35-28)29(17-26)30(38)34-19-24-10-8-23(18-33)9-11-24/h3,5-6,15-16,23-24,26-27,29H,4,7-14,17-20,33H2,1-2H3,(H,34,38)/t23?,24?,26?,27?,29-/m1/s1
InChIKeyQOWBLOWWXQOPLJ-NCVCDVFISA-N
XLogP3.47
TPSA131.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.74
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[(3-methylbenzoyl)-(oxolan-2-ylmethyl)amino]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-2-carboxamide with MolForge

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Related Compounds

N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 8504343
N-(2-aminoethyl)-4-[cyclopropanecarbonyl(oxolan-2-ylmethyl)amino]-1-(3-methoxybenzoyl)pyrrolidine-2-carboxamide
CID 23738249
3-methyl-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]benzamide
CID 4554297
5-methyl-N-[3-(4-methylanilino)-3-oxopropyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide
CID 93019723
(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[bis(2-methylpropyl)amino]-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 23849089
N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93128683
4-methoxy-N-[1-(3-methoxybenzoyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-(oxolan-2-ylmethyl)benzamide
CID 23876587
(2R)-N-(2-aminoethyl)-4-[benzyl(oxolan-2-ylmethyl)amino]-1-(2-methoxyacetyl)piperidine-2-carboxamide
CID 23827261
4-fluoro-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 3660092
(2S)-1-[3-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]-N-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 92895046
N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 42771544
N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 3662626

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[(3-methylbenzoyl)-(oxolan-2-ylmethyl)amino]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-2-carboxamide?
The IUPAC name of (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[(3-methylbenzoyl)-(oxolan-2-ylmethyl)amino]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-2-carboxamide (CID 23938709) is (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[(3-methylbenzoyl)-(oxolan-2-ylmethyl)amino]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[(3-methylbenzoyl)-(oxolan-2-ylmethyl)amino]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-2-carboxamide?
The canonical SMILES for (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[(3-methylbenzoyl)-(oxolan-2-ylmethyl)amino]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-2-carboxamide is Cc1cccc(C(=O)N(CC2CCCO2)C2CCN(C(=O)c3cc(C)on3)[C@@H](C(=O)NCC3CCC(CN)CC3)C2)c1.
What is the InChIKey of (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[(3-methylbenzoyl)-(oxolan-2-ylmethyl)amino]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-2-carboxamide?
The InChIKey is QOWBLOWWXQOPLJ-NCVCDVFISA-N. The full InChI is InChI=1S/C32H45N5O5/c1-21-5-3-6-25(15-21)31(39)37(20-27-7-4-14-41-27)26-12-13-36(32(40)28-16-22(2)42-35-28)29(17-26)30(38)34-19-24-10-8-23(18-33)9-11-24/h3,5-6,15-16,23-24,26-27,29H,4,7-14,17-20,33H2,1-2H3,(H,34,38)/t23?,24?,26?,27?,29-/m1/s1.
What are the key properties of (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[(3-methylbenzoyl)-(oxolan-2-ylmethyl)amino]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-2-carboxamide?
(2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[(3-methylbenzoyl)-(oxolan-2-ylmethyl)amino]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-2-carboxamide has a molecular weight of 579.74 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[4-(aminomethyl)cyclohexyl]methyl]-4-[(3-methylbenzoyl)-(oxolan-2-ylmethyl)amino]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-2-carboxamide is sourced from PubChem (CID 23938709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).