cyclooctadecane;N-methyl-2-[2-oxo-2-[[5-oxo-1-[(3R)-2-oxopentan-3-yl]pyrrolidin-3-yl]methylamino]ethyl]sulfanylacetamide

C33H61N3O4S — CID 163628325

IUPACcyclooctadecane;N-methyl-2-[2-oxo-2-[[5-oxo-1-[(3R)-2-oxopentan-3-yl]pyrrolidin-3-yl]methylamino]ethyl]sulfanylacetamide
SMILESC1CCCCCCCCCCCCCCCCC1.CC[C@H](C(C)=O)N1CC(CNC(=O)CSCC(=O)NC)CC1=O
InChIInChI=1S/C18H36.C15H25N3O4S/c1-2-4-6-8-10-12-14-16-18-17-15-13-11-9-7-5-3-1;1-4-12(10(2)19)18-7-11(5-15(18)22)6-17-14(21)9-23-8-13(20)16-3/h1-18H2;11-12H,4-9H2,1-3H3,(H,16,20)(H,17,21)/t;11?,12-/m.1/s1
InChIKeyHTWUVPHCNZZONN-RESMLCFZSA-N
MW595.94 g/mol
LogP6.82
Rot. Bonds9

About cyclooctadecane;N-methyl-2-[2-oxo-2-[[5-oxo-1-[(3R)-2-oxopentan-3-yl]pyrrolidin-3-yl]methylamino]ethyl]sulfanylacetamide

cyclooctadecane;N-methyl-2-[2-oxo-2-[[5-oxo-1-[(3R)-2-oxopentan-3-yl]pyrrolidin-3-yl]methylamino]ethyl]sulfanylacetamide (PubChem CID 163628325) has the molecular formula C33H61N3O4S and a molecular weight of 595.94 g/mol. Its IUPAC name is cyclooctadecane;N-methyl-2-[2-oxo-2-[[5-oxo-1-[(3R)-2-oxopentan-3-yl]pyrrolidin-3-yl]methylamino]ethyl]sulfanylacetamide.

Molecular Properties

Compound Namecyclooctadecane;N-methyl-2-[2-oxo-2-[[5-oxo-1-[(3R)-2-oxopentan-3-yl]pyrrolidin-3-yl]methylamino]ethyl]sulfanylacetamide
PubChem CID163628325
Molecular FormulaC33H61N3O4S
Molecular Weight595.94 g/mol
Exact Mass595.44
IUPAC Namecyclooctadecane;N-methyl-2-[2-oxo-2-[[5-oxo-1-[(3R)-2-oxopentan-3-yl]pyrrolidin-3-yl]methylamino]ethyl]sulfanylacetamide
SMILESC1CCCCCCCCCCCCCCCCC1.CC[C@H](C(C)=O)N1CC(CNC(=O)CSCC(=O)NC)CC1=O
InChIInChI=1S/C18H36.C15H25N3O4S/c1-2-4-6-8-10-12-14-16-18-17-15-13-11-9-7-5-3-1;1-4-12(10(2)19)18-7-11(5-15(18)22)6-17-14(21)9-23-8-13(20)16-3/h1-18H2;11-12H,4-9H2,1-3H3,(H,16,20)(H,17,21)/t;11?,12-/m.1/s1
InChIKeyHTWUVPHCNZZONN-RESMLCFZSA-N
XLogP6.82
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.94
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclooctadecane;N-methyl-2-[2-oxo-2-[[5-oxo-1-[(3R)-2-oxopentan-3-yl]pyrrolidin-3-yl]methylamino]ethyl]sulfanylacetamide?
The IUPAC name of cyclooctadecane;N-methyl-2-[2-oxo-2-[[5-oxo-1-[(3R)-2-oxopentan-3-yl]pyrrolidin-3-yl]methylamino]ethyl]sulfanylacetamide (CID 163628325) is cyclooctadecane;N-methyl-2-[2-oxo-2-[[5-oxo-1-[(3R)-2-oxopentan-3-yl]pyrrolidin-3-yl]methylamino]ethyl]sulfanylacetamide.
What is the SMILES notation for cyclooctadecane;N-methyl-2-[2-oxo-2-[[5-oxo-1-[(3R)-2-oxopentan-3-yl]pyrrolidin-3-yl]methylamino]ethyl]sulfanylacetamide?
The canonical SMILES for cyclooctadecane;N-methyl-2-[2-oxo-2-[[5-oxo-1-[(3R)-2-oxopentan-3-yl]pyrrolidin-3-yl]methylamino]ethyl]sulfanylacetamide is C1CCCCCCCCCCCCCCCCC1.CC[C@H](C(C)=O)N1CC(CNC(=O)CSCC(=O)NC)CC1=O.
What is the InChIKey of cyclooctadecane;N-methyl-2-[2-oxo-2-[[5-oxo-1-[(3R)-2-oxopentan-3-yl]pyrrolidin-3-yl]methylamino]ethyl]sulfanylacetamide?
The InChIKey is HTWUVPHCNZZONN-RESMLCFZSA-N. The full InChI is InChI=1S/C18H36.C15H25N3O4S/c1-2-4-6-8-10-12-14-16-18-17-15-13-11-9-7-5-3-1;1-4-12(10(2)19)18-7-11(5-15(18)22)6-17-14(21)9-23-8-13(20)16-3/h1-18H2;11-12H,4-9H2,1-3H3,(H,16,20)(H,17,21)/t;11?,12-/m.1/s1.
What are the key properties of cyclooctadecane;N-methyl-2-[2-oxo-2-[[5-oxo-1-[(3R)-2-oxopentan-3-yl]pyrrolidin-3-yl]methylamino]ethyl]sulfanylacetamide?
cyclooctadecane;N-methyl-2-[2-oxo-2-[[5-oxo-1-[(3R)-2-oxopentan-3-yl]pyrrolidin-3-yl]methylamino]ethyl]sulfanylacetamide has a molecular weight of 595.94 g/mol, XLogP of 6.82, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclooctadecane;N-methyl-2-[2-oxo-2-[[5-oxo-1-[(3R)-2-oxopentan-3-yl]pyrrolidin-3-yl]methylamino]ethyl]sulfanylacetamide is sourced from PubChem (CID 163628325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).