(3S,3aS,6aS)-2-[(2S)-2-amino-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide

C28H44N4O4 — CID 70319964

About (3S,3aS,6aS)-2-[(2S)-2-amino-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide

(3S,3aS,6aS)-2-[(2S)-2-amino-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide (PubChem CID 70319964) has the molecular formula C28H44N4O4 and a molecular weight of 500.68 g/mol. Its IUPAC name is (3S,3aS,6aS)-2-[(2S)-2-amino-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide.

Molecular Properties

• Compound Name: (3S,3aS,6aS)-2-[(2S)-2-amino-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide
• PubChem CID: 70319964
• Molecular Formula: C28H44N4O4
• Molecular Weight: 500.68 g/mol
• Exact Mass: 500.34
• IUPAC Name: (3S,3aS,6aS)-2-[(2S)-2-amino-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1[C@H]2CCC3(CC3)[C@H]2CN1C(=O)[C@@H](N)C1CCCCC1
• InChI: InChI=1S/C28H44N4O4/c1-3-5-11-21(24(33)26(35)30-16-4-2)31-25(34)23-19-12-13-28(14-15-28)20(19)17-32(23)27(36)22(29)18-9-7-6-8-10-18/h4,18-23H,2-3,5-17,29H2,1H3,(H,30,35)(H,31,34)/t19-,20-,21?,22-,23-/m0/s1
• InChIKey: VSSPVAACLRZVJI-CXFLKDOESA-N
• XLogP: 2.46
• TPSA: 121.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.68
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-2-[(2S)-2-amino-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide?

The IUPAC name of (3S,3aS,6aS)-2-[(2S)-2-amino-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide (CID 70319964) is (3S,3aS,6aS)-2-[(2S)-2-amino-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide.

What is the SMILES notation for (3S,3aS,6aS)-2-[(2S)-2-amino-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide?

The canonical SMILES for (3S,3aS,6aS)-2-[(2S)-2-amino-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide is C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1[C@H]2CCC3(CC3)[C@H]2CN1C(=O)[C@@H](N)C1CCCCC1.

What is the InChIKey of (3S,3aS,6aS)-2-[(2S)-2-amino-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide?

The InChIKey is VSSPVAACLRZVJI-CXFLKDOESA-N. The full InChI is InChI=1S/C28H44N4O4/c1-3-5-11-21(24(33)26(35)30-16-4-2)31-25(34)23-19-12-13-28(14-15-28)20(19)17-32(23)27(36)22(29)18-9-7-6-8-10-18/h4,18-23H,2-3,5-17,29H2,1H3,(H,30,35)(H,31,34)/t19-,20-,21?,22-,23-/m0/s1.

What are the key properties of (3S,3aS,6aS)-2-[(2S)-2-amino-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide?

(3S,3aS,6aS)-2-[(2S)-2-amino-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide has a molecular weight of 500.68 g/mol, XLogP of 2.46, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aS)-2-[(2S)-2-amino-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide is sourced from PubChem (CID 70319964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).