[4,4-dimethyl-1-(5-methyl-2-phenyltriazole-4-carbonyl)pyrrolidin-2-yl]-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid

C32H40N6O5 — CID 90968890

IUPAC[4,4-dimethyl-1-(5-methyl-2-phenyltriazole-4-carbonyl)pyrrolidin-2-yl]-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid
SMILESCCCC[C@@H](C(=O)C(=O)N[C@H](C)c1ccccc1)N(C(=O)O)C1CC(C)(C)CN1C(=O)c1nn(-c2ccccc2)nc1C
InChIInChI=1S/C32H40N6O5/c1-6-7-18-25(28(39)29(40)33-21(2)23-14-10-8-11-15-23)37(31(42)43)26-19-32(4,5)20-36(26)30(41)27-22(3)34-38(35-27)24-16-12-9-13-17-24/h8-17,21,25-26H,6-7,18-20H2,1-5H3,(H,33,40)(H,42,43)/t21-,25+,26?/m1/s1
InChIKeyBCVAVOLMADLWRN-YUHGSZGMSA-N
MW588.71 g/mol
LogP4.76
Rot. Bonds11

About [4,4-dimethyl-1-(5-methyl-2-phenyltriazole-4-carbonyl)pyrrolidin-2-yl]-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid

[4,4-dimethyl-1-(5-methyl-2-phenyltriazole-4-carbonyl)pyrrolidin-2-yl]-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid (PubChem CID 90968890) has the molecular formula C32H40N6O5 and a molecular weight of 588.71 g/mol. Its IUPAC name is [4,4-dimethyl-1-(5-methyl-2-phenyltriazole-4-carbonyl)pyrrolidin-2-yl]-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid.

Molecular Properties

Compound Name[4,4-dimethyl-1-(5-methyl-2-phenyltriazole-4-carbonyl)pyrrolidin-2-yl]-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid
PubChem CID90968890
Molecular FormulaC32H40N6O5
Molecular Weight588.71 g/mol
Exact Mass588.31
IUPAC Name[4,4-dimethyl-1-(5-methyl-2-phenyltriazole-4-carbonyl)pyrrolidin-2-yl]-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid
SMILESCCCC[C@@H](C(=O)C(=O)N[C@H](C)c1ccccc1)N(C(=O)O)C1CC(C)(C)CN1C(=O)c1nn(-c2ccccc2)nc1C
InChIInChI=1S/C32H40N6O5/c1-6-7-18-25(28(39)29(40)33-21(2)23-14-10-8-11-15-23)37(31(42)43)26-19-32(4,5)20-36(26)30(41)27-22(3)34-38(35-27)24-16-12-9-13-17-24/h8-17,21,25-26H,6-7,18-20H2,1-5H3,(H,33,40)(H,42,43)/t21-,25+,26?/m1/s1
InChIKeyBCVAVOLMADLWRN-YUHGSZGMSA-N
XLogP4.76
TPSA137.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.71
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4,4-dimethyl-1-(5-methyl-2-phenyltriazole-4-carbonyl)pyrrolidin-2-yl]-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid?
The IUPAC name of [4,4-dimethyl-1-(5-methyl-2-phenyltriazole-4-carbonyl)pyrrolidin-2-yl]-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid (CID 90968890) is [4,4-dimethyl-1-(5-methyl-2-phenyltriazole-4-carbonyl)pyrrolidin-2-yl]-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid.
What is the SMILES notation for [4,4-dimethyl-1-(5-methyl-2-phenyltriazole-4-carbonyl)pyrrolidin-2-yl]-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid?
The canonical SMILES for [4,4-dimethyl-1-(5-methyl-2-phenyltriazole-4-carbonyl)pyrrolidin-2-yl]-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid is CCCC[C@@H](C(=O)C(=O)N[C@H](C)c1ccccc1)N(C(=O)O)C1CC(C)(C)CN1C(=O)c1nn(-c2ccccc2)nc1C.
What is the InChIKey of [4,4-dimethyl-1-(5-methyl-2-phenyltriazole-4-carbonyl)pyrrolidin-2-yl]-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid?
The InChIKey is BCVAVOLMADLWRN-YUHGSZGMSA-N. The full InChI is InChI=1S/C32H40N6O5/c1-6-7-18-25(28(39)29(40)33-21(2)23-14-10-8-11-15-23)37(31(42)43)26-19-32(4,5)20-36(26)30(41)27-22(3)34-38(35-27)24-16-12-9-13-17-24/h8-17,21,25-26H,6-7,18-20H2,1-5H3,(H,33,40)(H,42,43)/t21-,25+,26?/m1/s1.
What are the key properties of [4,4-dimethyl-1-(5-methyl-2-phenyltriazole-4-carbonyl)pyrrolidin-2-yl]-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid?
[4,4-dimethyl-1-(5-methyl-2-phenyltriazole-4-carbonyl)pyrrolidin-2-yl]-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid has a molecular weight of 588.71 g/mol, XLogP of 4.76, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-dimethyl-1-(5-methyl-2-phenyltriazole-4-carbonyl)pyrrolidin-2-yl]-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid is sourced from PubChem (CID 90968890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).