[(3S)-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid

C19H35N3O5S — CID 68767122

IUPAC[(3S)-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid
SMILESCC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)O)C2=O)[C@@H](CS(=O)(=O)C(C)C)C1
InChIInChI=1S/C19H35N3O5S/c1-12(2)21(5)15-6-7-17(14(10-15)11-28(26,27)13(3)4)22-9-8-16(18(22)23)20-19(24)25/h12-17,20H,6-11H2,1-5H3,(H,24,25)/t14-,15-,16+,17+/m1/s1
InChIKeyACBKAJOSCJWOER-NCOADZHNSA-N
MW417.57 g/mol
LogP1.56
Rot. Bonds7

About [(3S)-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid

[(3S)-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid (PubChem CID 68767122) has the molecular formula C19H35N3O5S and a molecular weight of 417.57 g/mol. Its IUPAC name is [(3S)-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S)-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid
PubChem CID68767122
Molecular FormulaC19H35N3O5S
Molecular Weight417.57 g/mol
Exact Mass417.23
IUPAC Name[(3S)-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid
SMILESCC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)O)C2=O)[C@@H](CS(=O)(=O)C(C)C)C1
InChIInChI=1S/C19H35N3O5S/c1-12(2)21(5)15-6-7-17(14(10-15)11-28(26,27)13(3)4)22-9-8-16(18(22)23)20-19(24)25/h12-17,20H,6-11H2,1-5H3,(H,24,25)/t14-,15-,16+,17+/m1/s1
InChIKeyACBKAJOSCJWOER-NCOADZHNSA-N
XLogP1.56
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.57
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid?
The IUPAC name of [(3S)-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid (CID 68767122) is [(3S)-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [(3S)-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [(3S)-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid is CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)O)C2=O)[C@@H](CS(=O)(=O)C(C)C)C1.
What is the InChIKey of [(3S)-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid?
The InChIKey is ACBKAJOSCJWOER-NCOADZHNSA-N. The full InChI is InChI=1S/C19H35N3O5S/c1-12(2)21(5)15-6-7-17(14(10-15)11-28(26,27)13(3)4)22-9-8-16(18(22)23)20-19(24)25/h12-17,20H,6-11H2,1-5H3,(H,24,25)/t14-,15-,16+,17+/m1/s1.
What are the key properties of [(3S)-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid?
[(3S)-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid has a molecular weight of 417.57 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[(1S,2S,4R)-4-[methyl(propan-2-yl)amino]-2-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 68767122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).