(2S)-N-cycloheptyl-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanamide

C17H31N3O4S — CID 51719234

IUPAC(2S)-N-cycloheptyl-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)NC1CCCCCC1
InChIInChI=1S/C17H31N3O4S/c1-12(2)15(16(21)18-13-7-5-3-4-6-8-13)20-17(22)19-14-9-10-25(23,24)11-14/h12-15H,3-11H2,1-2H3,(H,18,21)(H2,19,20,22)/t14-,15-/m0/s1
InChIKeyMTTZFHKGYPEBMC-GJZGRUSLSA-N
MW373.52 g/mol
LogP1.34
Rot. Bonds5

About (2S)-N-cycloheptyl-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanamide

(2S)-N-cycloheptyl-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanamide (PubChem CID 51719234) has the molecular formula C17H31N3O4S and a molecular weight of 373.52 g/mol. Its IUPAC name is (2S)-N-cycloheptyl-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-cycloheptyl-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanamide
PubChem CID51719234
Molecular FormulaC17H31N3O4S
Molecular Weight373.52 g/mol
Exact Mass373.20
IUPAC Name(2S)-N-cycloheptyl-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)NC1CCCCCC1
InChIInChI=1S/C17H31N3O4S/c1-12(2)15(16(21)18-13-7-5-3-4-6-8-13)20-17(22)19-14-9-10-25(23,24)11-14/h12-15H,3-11H2,1-2H3,(H,18,21)(H2,19,20,22)/t14-,15-/m0/s1
InChIKeyMTTZFHKGYPEBMC-GJZGRUSLSA-N
XLogP1.34
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-N-cycloheptyl-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanamide with MolForge

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Related Compounds

N-cyclopropyl-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide
CID 74661754
(2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]-N-(2-fluorophenyl)-3-methylbutanamide
CID 39311196
(2S)-N-(4-acetylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanamide
CID 39310533
(2R)-2-(cyclohexylcarbamoylamino)-3-methylbutanoic acid
CID 2050014
(2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methyl-N-[4-(trifluoromethyl)phenyl]butanamide
CID 39314643
N-[(2-chlorophenyl)methyl]-2-[(1,1-dioxothiolan-3-yl)carbamoylamino]-3-methylbutanamide
CID 74827620
1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152
2-(cyclopentylcarbamoylamino)-3-methylbutanamide
CID 104858398
2-amino-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide
CID 24698207
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)propanamide
CID 78972072
1-[(2S,3R)-1-(4-acetylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]-3-(1,1-dioxothiolan-3-yl)urea
CID 45493551
1-cyclobutyl-3-(1,1-dioxothian-3-yl)urea
CID 104600925

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cycloheptyl-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanamide?
The IUPAC name of (2S)-N-cycloheptyl-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanamide (CID 51719234) is (2S)-N-cycloheptyl-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanamide.
What is the SMILES notation for (2S)-N-cycloheptyl-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanamide?
The canonical SMILES for (2S)-N-cycloheptyl-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanamide is CC(C)[C@H](NC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)NC1CCCCCC1.
What is the InChIKey of (2S)-N-cycloheptyl-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanamide?
The InChIKey is MTTZFHKGYPEBMC-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H31N3O4S/c1-12(2)15(16(21)18-13-7-5-3-4-6-8-13)20-17(22)19-14-9-10-25(23,24)11-14/h12-15H,3-11H2,1-2H3,(H,18,21)(H2,19,20,22)/t14-,15-/m0/s1.
What are the key properties of (2S)-N-cycloheptyl-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanamide?
(2S)-N-cycloheptyl-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanamide has a molecular weight of 373.52 g/mol, XLogP of 1.34, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cycloheptyl-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]-3-methylbutanamide is sourced from PubChem (CID 51719234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).