(1R,2S)-1-[[(3R,5S,8S)-8-butyl-7,10-dioxo-21-phenyl-2-oxa-6,9,20-triazatetracyclo[14.6.2.13,6.019,23]pentacosa-1(22),14,16(24),17,19(23),20-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C38H42N4O6 — CID 87691238

About (1R,2S)-1-[[(3R,5S,8S)-8-butyl-7,10-dioxo-21-phenyl-2-oxa-6,9,20-triazatetracyclo[14.6.2.13,6.019,23]pentacosa-1(22),14,16(24),17,19(23),20-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

(1R,2S)-1-[[(3R,5S,8S)-8-butyl-7,10-dioxo-21-phenyl-2-oxa-6,9,20-triazatetracyclo[14.6.2.13,6.019,23]pentacosa-1(22),14,16(24),17,19(23),20-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 87691238) has the molecular formula C38H42N4O6 and a molecular weight of 650.78 g/mol. Its IUPAC name is (1R,2S)-1-[[(3R,5S,8S)-8-butyl-7,10-dioxo-21-phenyl-2-oxa-6,9,20-triazatetracyclo[14.6.2.13,6.019,23]pentacosa-1(22),14,16(24),17,19(23),20-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2S)-1-[[(3R,5S,8S)-8-butyl-7,10-dioxo-21-phenyl-2-oxa-6,9,20-triazatetracyclo[14.6.2.13,6.019,23]pentacosa-1(22),14,16(24),17,19(23),20-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 87691238
• Molecular Formula: C38H42N4O6
• Molecular Weight: 650.78 g/mol
• Exact Mass: 650.31
• IUPAC Name: (1R,2S)-1-[[(3R,5S,8S)-8-butyl-7,10-dioxo-21-phenyl-2-oxa-6,9,20-triazatetracyclo[14.6.2.13,6.019,23]pentacosa-1(22),14,16(24),17,19(23),20-hexaene-5-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)CCCC=Cc1ccc3nc(-c4ccccc4)cc(c3c1)O2)C(=O)O
• InChI: InChI=1S/C38H42N4O6/c1-3-5-15-30-36(45)42-23-27(20-32(42)35(44)41-38(37(46)47)22-26(38)4-2)48-33-21-31(25-13-9-7-10-14-25)39-29-18-17-24(19-28(29)33)12-8-6-11-16-34(43)40-30/h4,7-10,12-14,17-19,21,26-27,30,32H,2-3,5-6,11,15-16,20,22-23H2,1H3,(H,40,43)(H,41,44)(H,46,47)/t26-,27-,30+,32+,38-/m1/s1
• InChIKey: AMRKAEKXHDIWOG-AINWZDCPSA-N
• XLogP: 5.27
• TPSA: 137.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.78
LogP ≤ 5	5.27
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 (1R,2S)-1-[[(3R,5S,8S)-8-butyl-7,10-dioxo-21-phenyl-2-oxa-6,9,20-triazatetracyclo[14.6.2.13,6.019,23]pentacosa-1(22),14,16(24),17,19(23),20-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The IUPAC name of (1R,2S)-1-[[(3R,5S,8S)-8-butyl-7,10-dioxo-21-phenyl-2-oxa-6,9,20-triazatetracyclo[14.6.2.13,6.019,23]pentacosa-1(22),14,16(24),17,19(23),20-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 87691238) is (1R,2S)-1-[[(3R,5S,8S)-8-butyl-7,10-dioxo-21-phenyl-2-oxa-6,9,20-triazatetracyclo[14.6.2.13,6.019,23]pentacosa-1(22),14,16(24),17,19(23),20-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

What is the SMILES notation for (1R,2S)-1-[[(3R,5S,8S)-8-butyl-7,10-dioxo-21-phenyl-2-oxa-6,9,20-triazatetracyclo[14.6.2.13,6.019,23]pentacosa-1(22),14,16(24),17,19(23),20-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The canonical SMILES for (1R,2S)-1-[[(3R,5S,8S)-8-butyl-7,10-dioxo-21-phenyl-2-oxa-6,9,20-triazatetracyclo[14.6.2.13,6.019,23]pentacosa-1(22),14,16(24),17,19(23),20-hexaene-5-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)CCCC=Cc1ccc3nc(-c4ccccc4)cc(c3c1)O2)C(=O)O.

What is the InChIKey of (1R,2S)-1-[[(3R,5S,8S)-8-butyl-7,10-dioxo-21-phenyl-2-oxa-6,9,20-triazatetracyclo[14.6.2.13,6.019,23]pentacosa-1(22),14,16(24),17,19(23),20-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The InChIKey is AMRKAEKXHDIWOG-AINWZDCPSA-N. The full InChI is InChI=1S/C38H42N4O6/c1-3-5-15-30-36(45)42-23-27(20-32(42)35(44)41-38(37(46)47)22-26(38)4-2)48-33-21-31(25-13-9-7-10-14-25)39-29-18-17-24(19-28(29)33)12-8-6-11-16-34(43)40-30/h4,7-10,12-14,17-19,21,26-27,30,32H,2-3,5-6,11,15-16,20,22-23H2,1H3,(H,40,43)(H,41,44)(H,46,47)/t26-,27-,30+,32+,38-/m1/s1.

What are the key properties of (1R,2S)-1-[[(3R,5S,8S)-8-butyl-7,10-dioxo-21-phenyl-2-oxa-6,9,20-triazatetracyclo[14.6.2.13,6.019,23]pentacosa-1(22),14,16(24),17,19(23),20-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

(1R,2S)-1-[[(3R,5S,8S)-8-butyl-7,10-dioxo-21-phenyl-2-oxa-6,9,20-triazatetracyclo[14.6.2.13,6.019,23]pentacosa-1(22),14,16(24),17,19(23),20-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 650.78 g/mol, XLogP of 5.27, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-1-[[(3R,5S,8S)-8-butyl-7,10-dioxo-21-phenyl-2-oxa-6,9,20-triazatetracyclo[14.6.2.13,6.019,23]pentacosa-1(22),14,16(24),17,19(23),20-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 87691238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).