N-[(3S,7S,10R,12S)-4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclobutanecarboxamide

C18H26N4O4S — CID 11865932

IUPACN-[(3S,7S,10R,12S)-4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclobutanecarboxamide
SMILESCSCC(=O)N1CC[C@@H]2NC(=O)[C@H]3C[C@H](NC(=O)C4CCC4)CN3C(=O)[C@H]21
InChIInChI=1S/C18H26N4O4S/c1-27-9-14(23)21-6-5-12-15(21)18(26)22-8-11(7-13(22)17(25)20-12)19-16(24)10-3-2-4-10/h10-13,15H,2-9H2,1H3,(H,19,24)(H,20,25)/t11-,12-,13+,15-/m0/s1
InChIKeyGSJOGQBKZUTYEP-XPCVCDNBSA-N
MW394.50 g/mol
LogP-0.67
Rot. Bonds4

About N-[(3S,7S,10R,12S)-4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclobutanecarboxamide

N-[(3S,7S,10R,12S)-4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclobutanecarboxamide (PubChem CID 11865932) has the molecular formula C18H26N4O4S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-[(3S,7S,10R,12S)-4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(3S,7S,10R,12S)-4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclobutanecarboxamide
PubChem CID11865932
Molecular FormulaC18H26N4O4S
Molecular Weight394.50 g/mol
Exact Mass394.17
IUPAC NameN-[(3S,7S,10R,12S)-4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclobutanecarboxamide
SMILESCSCC(=O)N1CC[C@@H]2NC(=O)[C@H]3C[C@H](NC(=O)C4CCC4)CN3C(=O)[C@H]21
InChIInChI=1S/C18H26N4O4S/c1-27-9-14(23)21-6-5-12-15(21)18(26)22-8-11(7-13(22)17(25)20-12)19-16(24)10-3-2-4-10/h10-13,15H,2-9H2,1H3,(H,19,24)(H,20,25)/t11-,12-,13+,15-/m0/s1
InChIKeyGSJOGQBKZUTYEP-XPCVCDNBSA-N
XLogP-0.67
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3S,7S,10R,12S)-4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclobutanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,7S,10R,12S)-4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclobutanecarboxamide?
The IUPAC name of N-[(3S,7S,10R,12S)-4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclobutanecarboxamide (CID 11865932) is N-[(3S,7S,10R,12S)-4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[(3S,7S,10R,12S)-4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[(3S,7S,10R,12S)-4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclobutanecarboxamide is CSCC(=O)N1CC[C@@H]2NC(=O)[C@H]3C[C@H](NC(=O)C4CCC4)CN3C(=O)[C@H]21.
What is the InChIKey of N-[(3S,7S,10R,12S)-4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclobutanecarboxamide?
The InChIKey is GSJOGQBKZUTYEP-XPCVCDNBSA-N. The full InChI is InChI=1S/C18H26N4O4S/c1-27-9-14(23)21-6-5-12-15(21)18(26)22-8-11(7-13(22)17(25)20-12)19-16(24)10-3-2-4-10/h10-13,15H,2-9H2,1H3,(H,19,24)(H,20,25)/t11-,12-,13+,15-/m0/s1.
What are the key properties of N-[(3S,7S,10R,12S)-4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclobutanecarboxamide?
N-[(3S,7S,10R,12S)-4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclobutanecarboxamide has a molecular weight of 394.50 g/mol, XLogP of -0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7S,10R,12S)-4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclobutanecarboxamide is sourced from PubChem (CID 11865932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).