pyrrolidin-1-yl N-[(3S)-6,6-dimethyl-3-(5-methyl-2-phenyltriazole-4-carbonyl)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate

C32H40N6O5 — CID 91502554

IUPACpyrrolidin-1-yl N-[(3S)-6,6-dimethyl-3-(5-methyl-2-phenyltriazole-4-carbonyl)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
SMILESCc1nn(-c2ccccc2)nc1C(=O)[C@](CCC(C)(C)C)(NC(=O)ON1CCCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C32H40N6O5/c1-22(24-14-8-6-9-15-24)33-29(41)28(40)32(19-18-31(3,4)5,34-30(42)43-37-20-12-13-21-37)27(39)26-23(2)35-38(36-26)25-16-10-7-11-17-25/h6-11,14-17,22H,12-13,18-21H2,1-5H3,(H,33,41)(H,34,42)/t22-,32+/m1/s1
InChIKeyOHGDQMSMFZSGJH-KCEHZKJRSA-N
MW588.71 g/mol
LogP4.51
Rot. Bonds11

About pyrrolidin-1-yl N-[(3S)-6,6-dimethyl-3-(5-methyl-2-phenyltriazole-4-carbonyl)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate

pyrrolidin-1-yl N-[(3S)-6,6-dimethyl-3-(5-methyl-2-phenyltriazole-4-carbonyl)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (PubChem CID 91502554) has the molecular formula C32H40N6O5 and a molecular weight of 588.71 g/mol. Its IUPAC name is pyrrolidin-1-yl N-[(3S)-6,6-dimethyl-3-(5-methyl-2-phenyltriazole-4-carbonyl)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.

Molecular Properties

Compound Namepyrrolidin-1-yl N-[(3S)-6,6-dimethyl-3-(5-methyl-2-phenyltriazole-4-carbonyl)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
PubChem CID91502554
Molecular FormulaC32H40N6O5
Molecular Weight588.71 g/mol
Exact Mass588.31
IUPAC Namepyrrolidin-1-yl N-[(3S)-6,6-dimethyl-3-(5-methyl-2-phenyltriazole-4-carbonyl)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
SMILESCc1nn(-c2ccccc2)nc1C(=O)[C@](CCC(C)(C)C)(NC(=O)ON1CCCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C32H40N6O5/c1-22(24-14-8-6-9-15-24)33-29(41)28(40)32(19-18-31(3,4)5,34-30(42)43-37-20-12-13-21-37)27(39)26-23(2)35-38(36-26)25-16-10-7-11-17-25/h6-11,14-17,22H,12-13,18-21H2,1-5H3,(H,33,41)(H,34,42)/t22-,32+/m1/s1
InChIKeyOHGDQMSMFZSGJH-KCEHZKJRSA-N
XLogP4.51
TPSA135.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.71
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze pyrrolidin-1-yl N-[(3S)-6,6-dimethyl-3-(5-methyl-2-phenyltriazole-4-carbonyl)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-yl N-[(3S)-6,6-dimethyl-3-(5-methyl-2-phenyltriazole-4-carbonyl)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The IUPAC name of pyrrolidin-1-yl N-[(3S)-6,6-dimethyl-3-(5-methyl-2-phenyltriazole-4-carbonyl)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (CID 91502554) is pyrrolidin-1-yl N-[(3S)-6,6-dimethyl-3-(5-methyl-2-phenyltriazole-4-carbonyl)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.
What is the SMILES notation for pyrrolidin-1-yl N-[(3S)-6,6-dimethyl-3-(5-methyl-2-phenyltriazole-4-carbonyl)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The canonical SMILES for pyrrolidin-1-yl N-[(3S)-6,6-dimethyl-3-(5-methyl-2-phenyltriazole-4-carbonyl)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is Cc1nn(-c2ccccc2)nc1C(=O)[C@](CCC(C)(C)C)(NC(=O)ON1CCCC1)C(=O)C(=O)N[C@H](C)c1ccccc1.
What is the InChIKey of pyrrolidin-1-yl N-[(3S)-6,6-dimethyl-3-(5-methyl-2-phenyltriazole-4-carbonyl)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The InChIKey is OHGDQMSMFZSGJH-KCEHZKJRSA-N. The full InChI is InChI=1S/C32H40N6O5/c1-22(24-14-8-6-9-15-24)33-29(41)28(40)32(19-18-31(3,4)5,34-30(42)43-37-20-12-13-21-37)27(39)26-23(2)35-38(36-26)25-16-10-7-11-17-25/h6-11,14-17,22H,12-13,18-21H2,1-5H3,(H,33,41)(H,34,42)/t22-,32+/m1/s1.
What are the key properties of pyrrolidin-1-yl N-[(3S)-6,6-dimethyl-3-(5-methyl-2-phenyltriazole-4-carbonyl)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
pyrrolidin-1-yl N-[(3S)-6,6-dimethyl-3-(5-methyl-2-phenyltriazole-4-carbonyl)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate has a molecular weight of 588.71 g/mol, XLogP of 4.51, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-yl N-[(3S)-6,6-dimethyl-3-(5-methyl-2-phenyltriazole-4-carbonyl)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is sourced from PubChem (CID 91502554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).