[(3S)-4,4-dimethyl-1-(1,2-oxazole-5-carbonyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate

C26H34N4O6 — CID 46881207

IUPAC[(3S)-4,4-dimethyl-1-(1,2-oxazole-5-carbonyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)O[C@@H]1CN(C(=O)c2ccno2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C26H34N4O6/c1-5-6-12-19(22(31)23(32)28-17(2)18-10-8-7-9-11-18)29-25(34)35-21-15-30(16-26(21,3)4)24(33)20-13-14-27-36-20/h7-11,13-14,17,19,21H,5-6,12,15-16H2,1-4H3,(H,28,32)(H,29,34)/t17-,19+,21-/m1/s1
InChIKeyCEZBWJXPHJBRKI-SLYNCCJLSA-N
MW498.58 g/mol
LogP3.26
Rot. Bonds10

About [(3S)-4,4-dimethyl-1-(1,2-oxazole-5-carbonyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate

[(3S)-4,4-dimethyl-1-(1,2-oxazole-5-carbonyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (PubChem CID 46881207) has the molecular formula C26H34N4O6 and a molecular weight of 498.58 g/mol. Its IUPAC name is [(3S)-4,4-dimethyl-1-(1,2-oxazole-5-carbonyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.

Molecular Properties

Compound Name[(3S)-4,4-dimethyl-1-(1,2-oxazole-5-carbonyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
PubChem CID46881207
Molecular FormulaC26H34N4O6
Molecular Weight498.58 g/mol
Exact Mass498.25
IUPAC Name[(3S)-4,4-dimethyl-1-(1,2-oxazole-5-carbonyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)O[C@@H]1CN(C(=O)c2ccno2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C26H34N4O6/c1-5-6-12-19(22(31)23(32)28-17(2)18-10-8-7-9-11-18)29-25(34)35-21-15-30(16-26(21,3)4)24(33)20-13-14-27-36-20/h7-11,13-14,17,19,21H,5-6,12,15-16H2,1-4H3,(H,28,32)(H,29,34)/t17-,19+,21-/m1/s1
InChIKeyCEZBWJXPHJBRKI-SLYNCCJLSA-N
XLogP3.26
TPSA130.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze [(3S)-4,4-dimethyl-1-(1,2-oxazole-5-carbonyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate with MolForge

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Related Compounds

N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-spiro[indene-1,4'-piperidine]-1'-ylpentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
CID 57330164
CID 73755230
CID 73755230
N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(4-phenylpiperidin-1-yl)pentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
CID 56640042
[(S)-1-((S)-1-{(S)-1-Formyl-2-[(isoxazole-5-carbonyl)-amino]-ethylcarbamoyl}-2-phenyl-ethylcarbamoyl)-3-methyl-butyl]-carbamic acid benzyl ester
CID 516008
(S)-1-(isoxazole-5-carbonyl)-4,4-dimethyl-2-oxopyrrolidin-3-yl (S)-1,2-dioxo-1-((R)-1-phenylethylamino)heptan-3-ylcarbamate
CID 44409449
[(3S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
CID 46881278
5-Isoxazoyl-Cha-Ile-(4-[aminomethyl]phenyl)-(4-[aminomethyl]-piperidin-1-yl)methanone
CID 49788381
N-[(2S)-1-[(2-carbamoylphenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
CID 156016097
N-[(2S)-1-[[2-(2-amino-2-oxoethyl)phenyl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
CID 156018869
5-Isoxazoyl-Cha-Ile-4-aminophenyl-(4morpholin-1-yl)ethan-2-one
CID 49788505
N-[(2S)-1-[(3-carbamoylphenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
CID 156013563
N-[(2S)-1-[[2-(2-amino-2-oxoethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]-1,2-oxazole-5-carboxamide
CID 156016297

Frequently Asked Questions

What is the IUPAC name of [(3S)-4,4-dimethyl-1-(1,2-oxazole-5-carbonyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The IUPAC name of [(3S)-4,4-dimethyl-1-(1,2-oxazole-5-carbonyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (CID 46881207) is [(3S)-4,4-dimethyl-1-(1,2-oxazole-5-carbonyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.
What is the SMILES notation for [(3S)-4,4-dimethyl-1-(1,2-oxazole-5-carbonyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The canonical SMILES for [(3S)-4,4-dimethyl-1-(1,2-oxazole-5-carbonyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is CCCC[C@H](NC(=O)O[C@@H]1CN(C(=O)c2ccno2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1.
What is the InChIKey of [(3S)-4,4-dimethyl-1-(1,2-oxazole-5-carbonyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The InChIKey is CEZBWJXPHJBRKI-SLYNCCJLSA-N. The full InChI is InChI=1S/C26H34N4O6/c1-5-6-12-19(22(31)23(32)28-17(2)18-10-8-7-9-11-18)29-25(34)35-21-15-30(16-26(21,3)4)24(33)20-13-14-27-36-20/h7-11,13-14,17,19,21H,5-6,12,15-16H2,1-4H3,(H,28,32)(H,29,34)/t17-,19+,21-/m1/s1.
What are the key properties of [(3S)-4,4-dimethyl-1-(1,2-oxazole-5-carbonyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
[(3S)-4,4-dimethyl-1-(1,2-oxazole-5-carbonyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate has a molecular weight of 498.58 g/mol, XLogP of 3.26, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4,4-dimethyl-1-(1,2-oxazole-5-carbonyl)pyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is sourced from PubChem (CID 46881207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).