(4-phenylphenyl)methyl (4S)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethylpyrrolidine-1-carboxylate

C36H43N3O6 — CID 46881206

IUPAC(4-phenylphenyl)methyl (4S)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethylpyrrolidine-1-carboxylate
SMILESCCCC[C@H](NC(=O)O[C@@H]1CN(C(=O)OCc2ccc(-c3ccccc3)cc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C36H43N3O6/c1-5-6-17-30(32(40)33(41)37-25(2)27-13-9-7-10-14-27)38-34(42)45-31-22-39(24-36(31,3)4)35(43)44-23-26-18-20-29(21-19-26)28-15-11-8-12-16-28/h7-16,18-21,25,30-31H,5-6,17,22-24H2,1-4H3,(H,37,41)(H,38,42)/t25-,30+,31-/m1/s1
InChIKeyKSAHMHCBXDASBU-SDDUWZMOSA-N
MW613.76 g/mol
LogP6.43
Rot. Bonds12

About (4-phenylphenyl)methyl (4S)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethylpyrrolidine-1-carboxylate

(4-phenylphenyl)methyl (4S)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethylpyrrolidine-1-carboxylate (PubChem CID 46881206) has the molecular formula C36H43N3O6 and a molecular weight of 613.76 g/mol. Its IUPAC name is (4-phenylphenyl)methyl (4S)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-phenylphenyl)methyl (4S)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethylpyrrolidine-1-carboxylate
PubChem CID46881206
Molecular FormulaC36H43N3O6
Molecular Weight613.76 g/mol
Exact Mass613.32
IUPAC Name(4-phenylphenyl)methyl (4S)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethylpyrrolidine-1-carboxylate
SMILESCCCC[C@H](NC(=O)O[C@@H]1CN(C(=O)OCc2ccc(-c3ccccc3)cc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C36H43N3O6/c1-5-6-17-30(32(40)33(41)37-25(2)27-13-9-7-10-14-27)38-34(42)45-31-22-39(24-36(31,3)4)35(43)44-23-26-18-20-29(21-19-26)28-15-11-8-12-16-28/h7-16,18-21,25,30-31H,5-6,17,22-24H2,1-4H3,(H,37,41)(H,38,42)/t25-,30+,31-/m1/s1
InChIKeyKSAHMHCBXDASBU-SDDUWZMOSA-N
XLogP6.43
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.76
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-phenylphenyl)methyl (4S)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of (4-phenylphenyl)methyl (4S)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethylpyrrolidine-1-carboxylate (CID 46881206) is (4-phenylphenyl)methyl (4S)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for (4-phenylphenyl)methyl (4S)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for (4-phenylphenyl)methyl (4S)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethylpyrrolidine-1-carboxylate is CCCC[C@H](NC(=O)O[C@@H]1CN(C(=O)OCc2ccc(-c3ccccc3)cc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1.
What is the InChIKey of (4-phenylphenyl)methyl (4S)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethylpyrrolidine-1-carboxylate?
The InChIKey is KSAHMHCBXDASBU-SDDUWZMOSA-N. The full InChI is InChI=1S/C36H43N3O6/c1-5-6-17-30(32(40)33(41)37-25(2)27-13-9-7-10-14-27)38-34(42)45-31-22-39(24-36(31,3)4)35(43)44-23-26-18-20-29(21-19-26)28-15-11-8-12-16-28/h7-16,18-21,25,30-31H,5-6,17,22-24H2,1-4H3,(H,37,41)(H,38,42)/t25-,30+,31-/m1/s1.
What are the key properties of (4-phenylphenyl)methyl (4S)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethylpyrrolidine-1-carboxylate?
(4-phenylphenyl)methyl (4S)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethylpyrrolidine-1-carboxylate has a molecular weight of 613.76 g/mol, XLogP of 6.43, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl)methyl (4S)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 46881206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).