cis-(1R,2R)-1-[[(4R,6S,9S,16E)-9-butyl-8,11-dioxo-3,12-dioxa-7,10-diazatricyclo[16.3.1.14,7]tricosa-1(22),16,18,20-tetraene-6-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C30H39N3O7 — CID 59287134

About cis-(1R,2R)-1-[[(4R,6S,9S,16E)-9-butyl-8,11-dioxo-3,12-dioxa-7,10-diazatricyclo[16.3.1.14,7]tricosa-1(22),16,18,20-tetraene-6-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

cis-(1R,2R)-1-[[(4R,6S,9S,16E)-9-butyl-8,11-dioxo-3,12-dioxa-7,10-diazatricyclo[16.3.1.14,7]tricosa-1(22),16,18,20-tetraene-6-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 59287134) has the molecular formula C30H39N3O7 and a molecular weight of 553.66 g/mol. Its IUPAC name is cis-(1R,2R)-1-[[(4R,6S,9S,16E)-9-butyl-8,11-dioxo-3,12-dioxa-7,10-diazatricyclo[16.3.1.14,7]tricosa-1(22),16,18,20-tetraene-6-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,2R)-1-[[(4R,6S,9S,16E)-9-butyl-8,11-dioxo-3,12-dioxa-7,10-diazatricyclo[16.3.1.14,7]tricosa-1(22),16,18,20-tetraene-6-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 59287134
• Molecular Formula: C30H39N3O7
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.28
• IUPAC Name: cis-(1R,2R)-1-[[(4R,6S,9S,16E)-9-butyl-8,11-dioxo-3,12-dioxa-7,10-diazatricyclo[16.3.1.14,7]tricosa-1(22),16,18,20-tetraene-6-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• SMILES: C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](CCCC)NC(=O)OCCC/C=C/c1cccc(c1)CO2)C(=O)O
• InChI: InChI=1S/C30H39N3O7/c1-3-5-13-24-27(35)33-18-23(16-25(33)26(34)32-30(28(36)37)17-22(30)4-2)40-19-21-12-9-11-20(15-21)10-7-6-8-14-39-29(38)31-24/h4,7,9-12,15,22-25H,2-3,5-6,8,13-14,16-19H2,1H3,(H,31,38)(H,32,34)(H,36,37)/b10-7+/t22-,23+,24-,25-,30+/m0/s1
• InChIKey: JIFJVSKPPKFGOU-IDUZIEQOSA-N
• XLogP: 3.41
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-1-[[(4R,6S,9S,16E)-9-butyl-8,11-dioxo-3,12-dioxa-7,10-diazatricyclo[16.3.1.14,7]tricosa-1(22),16,18,20-tetraene-6-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The IUPAC name of cis-(1R,2R)-1-[[(4R,6S,9S,16E)-9-butyl-8,11-dioxo-3,12-dioxa-7,10-diazatricyclo[16.3.1.14,7]tricosa-1(22),16,18,20-tetraene-6-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 59287134) is cis-(1R,2R)-1-[[(4R,6S,9S,16E)-9-butyl-8,11-dioxo-3,12-dioxa-7,10-diazatricyclo[16.3.1.14,7]tricosa-1(22),16,18,20-tetraene-6-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

What is the SMILES notation for cis-(1R,2R)-1-[[(4R,6S,9S,16E)-9-butyl-8,11-dioxo-3,12-dioxa-7,10-diazatricyclo[16.3.1.14,7]tricosa-1(22),16,18,20-tetraene-6-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The canonical SMILES for cis-(1R,2R)-1-[[(4R,6S,9S,16E)-9-butyl-8,11-dioxo-3,12-dioxa-7,10-diazatricyclo[16.3.1.14,7]tricosa-1(22),16,18,20-tetraene-6-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](CCCC)NC(=O)OCCC/C=C/c1cccc(c1)CO2)C(=O)O.

What is the InChIKey of cis-(1R,2R)-1-[[(4R,6S,9S,16E)-9-butyl-8,11-dioxo-3,12-dioxa-7,10-diazatricyclo[16.3.1.14,7]tricosa-1(22),16,18,20-tetraene-6-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The InChIKey is JIFJVSKPPKFGOU-IDUZIEQOSA-N. The full InChI is InChI=1S/C30H39N3O7/c1-3-5-13-24-27(35)33-18-23(16-25(33)26(34)32-30(28(36)37)17-22(30)4-2)40-19-21-12-9-11-20(15-21)10-7-6-8-14-39-29(38)31-24/h4,7,9-12,15,22-25H,2-3,5-6,8,13-14,16-19H2,1H3,(H,31,38)(H,32,34)(H,36,37)/b10-7+/t22-,23+,24-,25-,30+/m0/s1.

What are the key properties of cis-(1R,2R)-1-[[(4R,6S,9S,16E)-9-butyl-8,11-dioxo-3,12-dioxa-7,10-diazatricyclo[16.3.1.14,7]tricosa-1(22),16,18,20-tetraene-6-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

cis-(1R,2R)-1-[[(4R,6S,9S,16E)-9-butyl-8,11-dioxo-3,12-dioxa-7,10-diazatricyclo[16.3.1.14,7]tricosa-1(22),16,18,20-tetraene-6-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 553.66 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2R)-1-[[(4R,6S,9S,16E)-9-butyl-8,11-dioxo-3,12-dioxa-7,10-diazatricyclo[16.3.1.14,7]tricosa-1(22),16,18,20-tetraene-6-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 59287134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).