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

C19H28N4O4S — CID 11865940

IUPACN-[(3S,7S,10R,12S)-4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclopentanecarboxamide
SMILESCSCC(=O)N1CC[C@@H]2NC(=O)[C@H]3C[C@H](NC(=O)C4CCCC4)CN3C(=O)[C@H]21
InChIInChI=1S/C19H28N4O4S/c1-28-10-15(24)22-7-6-13-16(22)19(27)23-9-12(8-14(23)18(26)21-13)20-17(25)11-4-2-3-5-11/h11-14,16H,2-10H2,1H3,(H,20,25)(H,21,26)/t12-,13-,14+,16-/m0/s1
InChIKeyHHBNJWKRVTWNLA-AYDFFVQHSA-N
MW408.52 g/mol
LogP-0.28
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]cyclopentanecarboxamide

N-[(3S,7S,10R,12S)-4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclopentanecarboxamide (PubChem CID 11865940) has the molecular formula C19H28N4O4S and a molecular weight of 408.52 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]cyclopentanecarboxamide.

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]cyclopentanecarboxamide
PubChem CID11865940
Molecular FormulaC19H28N4O4S
Molecular Weight408.52 g/mol
Exact Mass408.18
IUPAC NameN-[(3S,7S,10R,12S)-4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclopentanecarboxamide
SMILESCSCC(=O)N1CC[C@@H]2NC(=O)[C@H]3C[C@H](NC(=O)C4CCCC4)CN3C(=O)[C@H]21
InChIInChI=1S/C19H28N4O4S/c1-28-10-15(24)22-7-6-13-16(22)19(27)23-9-12(8-14(23)18(26)21-13)20-17(25)11-4-2-3-5-11/h11-14,16H,2-10H2,1H3,(H,20,25)(H,21,26)/t12-,13-,14+,16-/m0/s1
InChIKeyHHBNJWKRVTWNLA-AYDFFVQHSA-N
XLogP-0.28
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 5-0.28
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]cyclopentanecarboxamide 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]cyclopentanecarboxamide?
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]cyclopentanecarboxamide (CID 11865940) is N-[(3S,7S,10R,12S)-4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclopentanecarboxamide.
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]cyclopentanecarboxamide?
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]cyclopentanecarboxamide is CSCC(=O)N1CC[C@@H]2NC(=O)[C@H]3C[C@H](NC(=O)C4CCCC4)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]cyclopentanecarboxamide?
The InChIKey is HHBNJWKRVTWNLA-AYDFFVQHSA-N. The full InChI is InChI=1S/C19H28N4O4S/c1-28-10-15(24)22-7-6-13-16(22)19(27)23-9-12(8-14(23)18(26)21-13)20-17(25)11-4-2-3-5-11/h11-14,16H,2-10H2,1H3,(H,20,25)(H,21,26)/t12-,13-,14+,16-/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]cyclopentanecarboxamide?
N-[(3S,7S,10R,12S)-4-(2-methylsulfanylacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclopentanecarboxamide has a molecular weight of 408.52 g/mol, XLogP of -0.28, 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]cyclopentanecarboxamide is sourced from PubChem (CID 11865940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).