(3S)-3-amino-1-[(1S,2R,4R)-2-(tert-butylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one

C19H37N3O3S — CID 68765539

IUPAC(3S)-3-amino-1-[(1S,2R,4R)-2-(tert-butylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one
SMILESCC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](N)C2=O)[C@H](CS(=O)(=O)C(C)(C)C)C1
InChIInChI=1S/C19H37N3O3S/c1-13(2)21(6)15-7-8-17(22-10-9-16(20)18(22)23)14(11-15)12-26(24,25)19(3,4)5/h13-17H,7-12,20H2,1-6H3/t14-,15+,16-,17-/m0/s1
InChIKeyBTGWDFBQVIBBGX-YVSFHVDLSA-N
MW387.59 g/mol
LogP1.64
Rot. Bonds5

About (3S)-3-amino-1-[(1S,2R,4R)-2-(tert-butylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one

(3S)-3-amino-1-[(1S,2R,4R)-2-(tert-butylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one (PubChem CID 68765539) has the molecular formula C19H37N3O3S and a molecular weight of 387.59 g/mol. Its IUPAC name is (3S)-3-amino-1-[(1S,2R,4R)-2-(tert-butylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-amino-1-[(1S,2R,4R)-2-(tert-butylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one
PubChem CID68765539
Molecular FormulaC19H37N3O3S
Molecular Weight387.59 g/mol
Exact Mass387.26
IUPAC Name(3S)-3-amino-1-[(1S,2R,4R)-2-(tert-butylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one
SMILESCC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](N)C2=O)[C@H](CS(=O)(=O)C(C)(C)C)C1
InChIInChI=1S/C19H37N3O3S/c1-13(2)21(6)15-7-8-17(22-10-9-16(20)18(22)23)14(11-15)12-26(24,25)19(3,4)5/h13-17H,7-12,20H2,1-6H3/t14-,15+,16-,17-/m0/s1
InChIKeyBTGWDFBQVIBBGX-YVSFHVDLSA-N
XLogP1.64
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.59
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-[(1S,2R,4R)-2-(tert-butylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one?
The IUPAC name of (3S)-3-amino-1-[(1S,2R,4R)-2-(tert-butylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one (CID 68765539) is (3S)-3-amino-1-[(1S,2R,4R)-2-(tert-butylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-amino-1-[(1S,2R,4R)-2-(tert-butylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one?
The canonical SMILES for (3S)-3-amino-1-[(1S,2R,4R)-2-(tert-butylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one is CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](N)C2=O)[C@H](CS(=O)(=O)C(C)(C)C)C1.
What is the InChIKey of (3S)-3-amino-1-[(1S,2R,4R)-2-(tert-butylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one?
The InChIKey is BTGWDFBQVIBBGX-YVSFHVDLSA-N. The full InChI is InChI=1S/C19H37N3O3S/c1-13(2)21(6)15-7-8-17(22-10-9-16(20)18(22)23)14(11-15)12-26(24,25)19(3,4)5/h13-17H,7-12,20H2,1-6H3/t14-,15+,16-,17-/m0/s1.
What are the key properties of (3S)-3-amino-1-[(1S,2R,4R)-2-(tert-butylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one?
(3S)-3-amino-1-[(1S,2R,4R)-2-(tert-butylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one has a molecular weight of 387.59 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-1-[(1S,2R,4R)-2-(tert-butylsulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]pyrrolidin-2-one is sourced from PubChem (CID 68765539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).