4-[2-(2,5-dihydroxy-3-propan-2-ylsulfanylpyrrol-1-yl)propan-2-yl]-N-methylcycloheptane-1-carboxamide

C19H32N2O3S — CID 91202750

IUPAC4-[2-(2,5-dihydroxy-3-propan-2-ylsulfanylpyrrol-1-yl)propan-2-yl]-N-methylcycloheptane-1-carboxamide
SMILESCNC(=O)C1CCCC(C(C)(C)n2c(O)cc(SC(C)C)c2O)CC1
InChIInChI=1S/C19H32N2O3S/c1-12(2)25-15-11-16(22)21(18(15)24)19(3,4)14-8-6-7-13(9-10-14)17(23)20-5/h11-14,22,24H,6-10H2,1-5H3,(H,20,23)
InChIKeyUANPDZWKRFPSQG-UHFFFAOYSA-N
MW368.54 g/mol
LogP4.08
Rot. Bonds5

About 4-[2-(2,5-dihydroxy-3-propan-2-ylsulfanylpyrrol-1-yl)propan-2-yl]-N-methylcycloheptane-1-carboxamide

4-[2-(2,5-dihydroxy-3-propan-2-ylsulfanylpyrrol-1-yl)propan-2-yl]-N-methylcycloheptane-1-carboxamide (PubChem CID 91202750) has the molecular formula C19H32N2O3S and a molecular weight of 368.54 g/mol. Its IUPAC name is 4-[2-(2,5-dihydroxy-3-propan-2-ylsulfanylpyrrol-1-yl)propan-2-yl]-N-methylcycloheptane-1-carboxamide.

Molecular Properties

Compound Name4-[2-(2,5-dihydroxy-3-propan-2-ylsulfanylpyrrol-1-yl)propan-2-yl]-N-methylcycloheptane-1-carboxamide
PubChem CID91202750
Molecular FormulaC19H32N2O3S
Molecular Weight368.54 g/mol
Exact Mass368.21
IUPAC Name4-[2-(2,5-dihydroxy-3-propan-2-ylsulfanylpyrrol-1-yl)propan-2-yl]-N-methylcycloheptane-1-carboxamide
SMILESCNC(=O)C1CCCC(C(C)(C)n2c(O)cc(SC(C)C)c2O)CC1
InChIInChI=1S/C19H32N2O3S/c1-12(2)25-15-11-16(22)21(18(15)24)19(3,4)14-8-6-7-13(9-10-14)17(23)20-5/h11-14,22,24H,6-10H2,1-5H3,(H,20,23)
InChIKeyUANPDZWKRFPSQG-UHFFFAOYSA-N
XLogP4.08
TPSA74.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.54
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,5-dihydroxy-3-propan-2-ylsulfanylpyrrol-1-yl)propan-2-yl]-N-methylcycloheptane-1-carboxamide?
The IUPAC name of 4-[2-(2,5-dihydroxy-3-propan-2-ylsulfanylpyrrol-1-yl)propan-2-yl]-N-methylcycloheptane-1-carboxamide (CID 91202750) is 4-[2-(2,5-dihydroxy-3-propan-2-ylsulfanylpyrrol-1-yl)propan-2-yl]-N-methylcycloheptane-1-carboxamide.
What is the SMILES notation for 4-[2-(2,5-dihydroxy-3-propan-2-ylsulfanylpyrrol-1-yl)propan-2-yl]-N-methylcycloheptane-1-carboxamide?
The canonical SMILES for 4-[2-(2,5-dihydroxy-3-propan-2-ylsulfanylpyrrol-1-yl)propan-2-yl]-N-methylcycloheptane-1-carboxamide is CNC(=O)C1CCCC(C(C)(C)n2c(O)cc(SC(C)C)c2O)CC1.
What is the InChIKey of 4-[2-(2,5-dihydroxy-3-propan-2-ylsulfanylpyrrol-1-yl)propan-2-yl]-N-methylcycloheptane-1-carboxamide?
The InChIKey is UANPDZWKRFPSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O3S/c1-12(2)25-15-11-16(22)21(18(15)24)19(3,4)14-8-6-7-13(9-10-14)17(23)20-5/h11-14,22,24H,6-10H2,1-5H3,(H,20,23).
What are the key properties of 4-[2-(2,5-dihydroxy-3-propan-2-ylsulfanylpyrrol-1-yl)propan-2-yl]-N-methylcycloheptane-1-carboxamide?
4-[2-(2,5-dihydroxy-3-propan-2-ylsulfanylpyrrol-1-yl)propan-2-yl]-N-methylcycloheptane-1-carboxamide has a molecular weight of 368.54 g/mol, XLogP of 4.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,5-dihydroxy-3-propan-2-ylsulfanylpyrrol-1-yl)propan-2-yl]-N-methylcycloheptane-1-carboxamide is sourced from PubChem (CID 91202750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).