1-[9-(2,4-dioxocyclopentyl)sulfanylnonyl]-3-[(2R)-3-oxopentan-2-yl]urea

C20H34N2O4S — CID 159666001

IUPAC1-[9-(2,4-dioxocyclopentyl)sulfanylnonyl]-3-[(2R)-3-oxopentan-2-yl]urea
SMILESCCC(=O)[C@@H](C)NC(=O)NCCCCCCCCCSC1CC(=O)CC1=O
InChIInChI=1S/C20H34N2O4S/c1-3-17(24)15(2)22-20(26)21-11-9-7-5-4-6-8-10-12-27-19-14-16(23)13-18(19)25/h15,19H,3-14H2,1-2H3,(H2,21,22,26)/t15-,19?/m1/s1
InChIKeyMTKCXPVRDSQAKC-NYRJJRHWSA-N
MW398.57 g/mol
LogP3.42
Rot. Bonds14

About 1-[9-(2,4-dioxocyclopentyl)sulfanylnonyl]-3-[(2R)-3-oxopentan-2-yl]urea

1-[9-(2,4-dioxocyclopentyl)sulfanylnonyl]-3-[(2R)-3-oxopentan-2-yl]urea (PubChem CID 159666001) has the molecular formula C20H34N2O4S and a molecular weight of 398.57 g/mol. Its IUPAC name is 1-[9-(2,4-dioxocyclopentyl)sulfanylnonyl]-3-[(2R)-3-oxopentan-2-yl]urea.

Molecular Properties

Compound Name1-[9-(2,4-dioxocyclopentyl)sulfanylnonyl]-3-[(2R)-3-oxopentan-2-yl]urea
PubChem CID159666001
Molecular FormulaC20H34N2O4S
Molecular Weight398.57 g/mol
Exact Mass398.22
IUPAC Name1-[9-(2,4-dioxocyclopentyl)sulfanylnonyl]-3-[(2R)-3-oxopentan-2-yl]urea
SMILESCCC(=O)[C@@H](C)NC(=O)NCCCCCCCCCSC1CC(=O)CC1=O
InChIInChI=1S/C20H34N2O4S/c1-3-17(24)15(2)22-20(26)21-11-9-7-5-4-6-8-10-12-27-19-14-16(23)13-18(19)25/h15,19H,3-14H2,1-2H3,(H2,21,22,26)/t15-,19?/m1/s1
InChIKeyMTKCXPVRDSQAKC-NYRJJRHWSA-N
XLogP3.42
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[9-(2,4-dioxocyclopentyl)sulfanylnonyl]-3-[(2R)-3-oxopentan-2-yl]urea?
The IUPAC name of 1-[9-(2,4-dioxocyclopentyl)sulfanylnonyl]-3-[(2R)-3-oxopentan-2-yl]urea (CID 159666001) is 1-[9-(2,4-dioxocyclopentyl)sulfanylnonyl]-3-[(2R)-3-oxopentan-2-yl]urea.
What is the SMILES notation for 1-[9-(2,4-dioxocyclopentyl)sulfanylnonyl]-3-[(2R)-3-oxopentan-2-yl]urea?
The canonical SMILES for 1-[9-(2,4-dioxocyclopentyl)sulfanylnonyl]-3-[(2R)-3-oxopentan-2-yl]urea is CCC(=O)[C@@H](C)NC(=O)NCCCCCCCCCSC1CC(=O)CC1=O.
What is the InChIKey of 1-[9-(2,4-dioxocyclopentyl)sulfanylnonyl]-3-[(2R)-3-oxopentan-2-yl]urea?
The InChIKey is MTKCXPVRDSQAKC-NYRJJRHWSA-N. The full InChI is InChI=1S/C20H34N2O4S/c1-3-17(24)15(2)22-20(26)21-11-9-7-5-4-6-8-10-12-27-19-14-16(23)13-18(19)25/h15,19H,3-14H2,1-2H3,(H2,21,22,26)/t15-,19?/m1/s1.
What are the key properties of 1-[9-(2,4-dioxocyclopentyl)sulfanylnonyl]-3-[(2R)-3-oxopentan-2-yl]urea?
1-[9-(2,4-dioxocyclopentyl)sulfanylnonyl]-3-[(2R)-3-oxopentan-2-yl]urea has a molecular weight of 398.57 g/mol, XLogP of 3.42, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-(2,4-dioxocyclopentyl)sulfanylnonyl]-3-[(2R)-3-oxopentan-2-yl]urea is sourced from PubChem (CID 159666001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).