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

C20H30N4O4S — CID 11865966

IUPACN-[(3S,7S,10R,12S)-4-(cyclohexanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methylsulfanylacetamide
SMILESCSCC(=O)N[C@H]1C[C@@H]2C(=O)N[C@H]3CCN(C(=O)C4CCCCC4)[C@@H]3C(=O)N2C1
InChIInChI=1S/C20H30N4O4S/c1-29-11-16(25)21-13-9-15-18(26)22-14-7-8-23(17(14)20(28)24(15)10-13)19(27)12-5-3-2-4-6-12/h12-15,17H,2-11H2,1H3,(H,21,25)(H,22,26)/t13-,14-,15+,17-/m0/s1
InChIKeyKSHMPRHQMHSKMZ-MPTYRVRUSA-N
MW422.55 g/mol
LogP0.11
Rot. Bonds4

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

N-[(3S,7S,10R,12S)-4-(cyclohexanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methylsulfanylacetamide (PubChem CID 11865966) has the molecular formula C20H30N4O4S and a molecular weight of 422.55 g/mol. Its IUPAC name is N-[(3S,7S,10R,12S)-4-(cyclohexanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-[(3S,7S,10R,12S)-4-(cyclohexanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methylsulfanylacetamide
PubChem CID11865966
Molecular FormulaC20H30N4O4S
Molecular Weight422.55 g/mol
Exact Mass422.20
IUPAC NameN-[(3S,7S,10R,12S)-4-(cyclohexanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methylsulfanylacetamide
SMILESCSCC(=O)N[C@H]1C[C@@H]2C(=O)N[C@H]3CCN(C(=O)C4CCCCC4)[C@@H]3C(=O)N2C1
InChIInChI=1S/C20H30N4O4S/c1-29-11-16(25)21-13-9-15-18(26)22-14-7-8-23(17(14)20(28)24(15)10-13)19(27)12-5-3-2-4-6-12/h12-15,17H,2-11H2,1H3,(H,21,25)(H,22,26)/t13-,14-,15+,17-/m0/s1
InChIKeyKSHMPRHQMHSKMZ-MPTYRVRUSA-N
XLogP0.11
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,7S,10R,12S)-4-(cyclohexanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methylsulfanylacetamide?
The IUPAC name of N-[(3S,7S,10R,12S)-4-(cyclohexanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methylsulfanylacetamide (CID 11865966) is N-[(3S,7S,10R,12S)-4-(cyclohexanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methylsulfanylacetamide.
What is the SMILES notation for N-[(3S,7S,10R,12S)-4-(cyclohexanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methylsulfanylacetamide?
The canonical SMILES for N-[(3S,7S,10R,12S)-4-(cyclohexanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methylsulfanylacetamide is CSCC(=O)N[C@H]1C[C@@H]2C(=O)N[C@H]3CCN(C(=O)C4CCCCC4)[C@@H]3C(=O)N2C1.
What is the InChIKey of N-[(3S,7S,10R,12S)-4-(cyclohexanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methylsulfanylacetamide?
The InChIKey is KSHMPRHQMHSKMZ-MPTYRVRUSA-N. The full InChI is InChI=1S/C20H30N4O4S/c1-29-11-16(25)21-13-9-15-18(26)22-14-7-8-23(17(14)20(28)24(15)10-13)19(27)12-5-3-2-4-6-12/h12-15,17H,2-11H2,1H3,(H,21,25)(H,22,26)/t13-,14-,15+,17-/m0/s1.
What are the key properties of N-[(3S,7S,10R,12S)-4-(cyclohexanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methylsulfanylacetamide?
N-[(3S,7S,10R,12S)-4-(cyclohexanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methylsulfanylacetamide has a molecular weight of 422.55 g/mol, XLogP of 0.11, 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-(cyclohexanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methylsulfanylacetamide is sourced from PubChem (CID 11865966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).