trans-(1R,2R)-N-[4-[(2-cyclopent-2-en-1-ylacetyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-2-nitrocyclopropane-1-carboxamide

C20H29N3O6S — CID 167755342

IUPACtrans-(1R,2R)-N-[4-[(2-cyclopent-2-en-1-ylacetyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-2-nitrocyclopropane-1-carboxamide
SMILESO=C(CC1C=CCC1)NC1CCOC2(CCS(=O)(=NC(=O)[C@@H]3C[C@H]3[N+](=O)[O-])CC2)C1
InChIInChI=1S/C20H29N3O6S/c24-18(11-14-3-1-2-4-14)21-15-5-8-29-20(13-15)6-9-30(28,10-7-20)22-19(25)16-12-17(16)23(26)27/h1,3,14-17H,2,4-13H2,(H,21,24)/t14?,15?,16-,17-,20?,30?/m1/s1
InChIKeyPQAWOHVXIGNYBD-CTABQGFRSA-N
MW439.53 g/mol
LogP1.83
Rot. Bonds5

About trans-(1R,2R)-N-[4-[(2-cyclopent-2-en-1-ylacetyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-2-nitrocyclopropane-1-carboxamide

trans-(1R,2R)-N-[4-[(2-cyclopent-2-en-1-ylacetyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-2-nitrocyclopropane-1-carboxamide (PubChem CID 167755342) has the molecular formula C20H29N3O6S and a molecular weight of 439.53 g/mol. Its IUPAC name is trans-(1R,2R)-N-[4-[(2-cyclopent-2-en-1-ylacetyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-2-nitrocyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[4-[(2-cyclopent-2-en-1-ylacetyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-2-nitrocyclopropane-1-carboxamide
PubChem CID167755342
Molecular FormulaC20H29N3O6S
Molecular Weight439.53 g/mol
Exact Mass439.18
IUPAC Nametrans-(1R,2R)-N-[4-[(2-cyclopent-2-en-1-ylacetyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-2-nitrocyclopropane-1-carboxamide
SMILESO=C(CC1C=CCC1)NC1CCOC2(CCS(=O)(=NC(=O)[C@@H]3C[C@H]3[N+](=O)[O-])CC2)C1
InChIInChI=1S/C20H29N3O6S/c24-18(11-14-3-1-2-4-14)21-15-5-8-29-20(13-15)6-9-30(28,10-7-20)22-19(25)16-12-17(16)23(26)27/h1,3,14-17H,2,4-13H2,(H,21,24)/t14?,15?,16-,17-,20?,30?/m1/s1
InChIKeyPQAWOHVXIGNYBD-CTABQGFRSA-N
XLogP1.83
TPSA127.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[4-[(2-cyclopent-2-en-1-ylacetyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-2-nitrocyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[4-[(2-cyclopent-2-en-1-ylacetyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-2-nitrocyclopropane-1-carboxamide (CID 167755342) is trans-(1R,2R)-N-[4-[(2-cyclopent-2-en-1-ylacetyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-2-nitrocyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[4-[(2-cyclopent-2-en-1-ylacetyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-2-nitrocyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[4-[(2-cyclopent-2-en-1-ylacetyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-2-nitrocyclopropane-1-carboxamide is O=C(CC1C=CCC1)NC1CCOC2(CCS(=O)(=NC(=O)[C@@H]3C[C@H]3[N+](=O)[O-])CC2)C1.
What is the InChIKey of trans-(1R,2R)-N-[4-[(2-cyclopent-2-en-1-ylacetyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-2-nitrocyclopropane-1-carboxamide?
The InChIKey is PQAWOHVXIGNYBD-CTABQGFRSA-N. The full InChI is InChI=1S/C20H29N3O6S/c24-18(11-14-3-1-2-4-14)21-15-5-8-29-20(13-15)6-9-30(28,10-7-20)22-19(25)16-12-17(16)23(26)27/h1,3,14-17H,2,4-13H2,(H,21,24)/t14?,15?,16-,17-,20?,30?/m1/s1.
What are the key properties of trans-(1R,2R)-N-[4-[(2-cyclopent-2-en-1-ylacetyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-2-nitrocyclopropane-1-carboxamide?
trans-(1R,2R)-N-[4-[(2-cyclopent-2-en-1-ylacetyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-2-nitrocyclopropane-1-carboxamide has a molecular weight of 439.53 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[4-[(2-cyclopent-2-en-1-ylacetyl)amino]-9-oxo-1-oxa-9λ6-thiaspiro[5.5]undecan-9-ylidene]-2-nitrocyclopropane-1-carboxamide is sourced from PubChem (CID 167755342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).