[(3S)-1-(benzenesulfonyl)-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate

C28H37N3O6S — CID 10347335

IUPAC[(3S)-1-(benzenesulfonyl)-4,4-dimethylpyrrolidin-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(S(=O)(=O)c2ccccc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C28H37N3O6S/c1-5-6-17-23(25(32)26(33)29-20(2)21-13-9-7-10-14-21)30-27(34)37-24-18-31(19-28(24,3)4)38(35,36)22-15-11-8-12-16-22/h7-16,20,23-24H,5-6,17-19H2,1-4H3,(H,29,33)(H,30,34)/t20-,23+,24-/m1/s1
InChIKeyZWHOWWBFOOQKIZ-FGCOXFRFSA-N
MW543.69 g/mol
LogP3.82
Rot. Bonds11

About [(3S)-1-(benzenesulfonyl)-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate

[(3S)-1-(benzenesulfonyl)-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (PubChem CID 10347335) has the molecular formula C28H37N3O6S and a molecular weight of 543.69 g/mol. Its IUPAC name is [(3S)-1-(benzenesulfonyl)-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.

Molecular Properties

Compound Name[(3S)-1-(benzenesulfonyl)-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
PubChem CID10347335
Molecular FormulaC28H37N3O6S
Molecular Weight543.69 g/mol
Exact Mass543.24
IUPAC Name[(3S)-1-(benzenesulfonyl)-4,4-dimethylpyrrolidin-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(S(=O)(=O)c2ccccc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C28H37N3O6S/c1-5-6-17-23(25(32)26(33)29-20(2)21-13-9-7-10-14-21)30-27(34)37-24-18-31(19-28(24,3)4)38(35,36)22-15-11-8-12-16-22/h7-16,20,23-24H,5-6,17-19H2,1-4H3,(H,29,33)(H,30,34)/t20-,23+,24-/m1/s1
InChIKeyZWHOWWBFOOQKIZ-FGCOXFRFSA-N
XLogP3.82
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.69
LogP ≤ 53.82
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 [(3S)-1-(benzenesulfonyl)-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The IUPAC name of [(3S)-1-(benzenesulfonyl)-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (CID 10347335) is [(3S)-1-(benzenesulfonyl)-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.
What is the SMILES notation for [(3S)-1-(benzenesulfonyl)-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The canonical SMILES for [(3S)-1-(benzenesulfonyl)-4,4-dimethylpyrrolidin-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(S(=O)(=O)c2ccccc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1.
What is the InChIKey of [(3S)-1-(benzenesulfonyl)-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
The InChIKey is ZWHOWWBFOOQKIZ-FGCOXFRFSA-N. The full InChI is InChI=1S/C28H37N3O6S/c1-5-6-17-23(25(32)26(33)29-20(2)21-13-9-7-10-14-21)30-27(34)37-24-18-31(19-28(24,3)4)38(35,36)22-15-11-8-12-16-22/h7-16,20,23-24H,5-6,17-19H2,1-4H3,(H,29,33)(H,30,34)/t20-,23+,24-/m1/s1.
What are the key properties of [(3S)-1-(benzenesulfonyl)-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?
[(3S)-1-(benzenesulfonyl)-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate has a molecular weight of 543.69 g/mol, XLogP of 3.82, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(benzenesulfonyl)-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is sourced from PubChem (CID 10347335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).