(1R)-1-[[(3R,5S,8S)-8-butyl-7,10,10-trioxo-21-phenyl-2-oxa-10λ6-thia-6,9,20-triazatetracyclo[14.6.2.13,6.019,23]pentacosa-1(22),16(24),17,19(23),20-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C37H44N4O7S — CID 163719548

About (1R)-1-[[(3R,5S,8S)-8-butyl-7,10,10-trioxo-21-phenyl-2-oxa-10λ6-thia-6,9,20-triazatetracyclo[14.6.2.13,6.019,23]pentacosa-1(22),16(24),17,19(23),20-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

(1R)-1-[[(3R,5S,8S)-8-butyl-7,10,10-trioxo-21-phenyl-2-oxa-10λ6-thia-6,9,20-triazatetracyclo[14.6.2.13,6.019,23]pentacosa-1(22),16(24),17,19(23),20-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 163719548) has the molecular formula C37H44N4O7S and a molecular weight of 688.85 g/mol. Its IUPAC name is (1R)-1-[[(3R,5S,8S)-8-butyl-7,10,10-trioxo-21-phenyl-2-oxa-10λ6-thia-6,9,20-triazatetracyclo[14.6.2.13,6.019,23]pentacosa-1(22),16(24),17,19(23),20-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R)-1-[[(3R,5S,8S)-8-butyl-7,10,10-trioxo-21-phenyl-2-oxa-10λ6-thia-6,9,20-triazatetracyclo[14.6.2.13,6.019,23]pentacosa-1(22),16(24),17,19(23),20-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 163719548
• Molecular Formula: C37H44N4O7S
• Molecular Weight: 688.85 g/mol
• Exact Mass: 688.29
• IUPAC Name: (1R)-1-[[(3R,5S,8S)-8-butyl-7,10,10-trioxo-21-phenyl-2-oxa-10λ6-thia-6,9,20-triazatetracyclo[14.6.2.13,6.019,23]pentacosa-1(22),16(24),17,19(23),20-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• SMILES: C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](CCCC)NS(=O)(=O)CCCCCc1ccc3nc(-c4ccccc4)cc(c3c1)O2)C(=O)O
• InChI: InChI=1S/C37H44N4O7S/c1-3-5-15-30-35(43)41-23-27(20-32(41)34(42)39-37(36(44)45)22-26(37)4-2)48-33-21-31(25-13-9-6-10-14-25)38-29-17-16-24(19-28(29)33)12-8-7-11-18-49(46,47)40-30/h4,6,9-10,13-14,16-17,19,21,26-27,30,32,40H,2-3,5,7-8,11-12,15,18,20,22-23H2,1H3,(H,39,42)(H,44,45)/t26?,27-,30+,32+,37-/m1/s1
• InChIKey: KQIDGRYNIYJZFK-ALASJNJXSA-N
• XLogP: 4.60
• TPSA: 155.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.85
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[[(3R,5S,8S)-8-butyl-7,10,10-trioxo-21-phenyl-2-oxa-10λ6-thia-6,9,20-triazatetracyclo[14.6.2.13,6.019,23]pentacosa-1(22),16(24),17,19(23),20-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The IUPAC name of (1R)-1-[[(3R,5S,8S)-8-butyl-7,10,10-trioxo-21-phenyl-2-oxa-10λ6-thia-6,9,20-triazatetracyclo[14.6.2.13,6.019,23]pentacosa-1(22),16(24),17,19(23),20-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 163719548) is (1R)-1-[[(3R,5S,8S)-8-butyl-7,10,10-trioxo-21-phenyl-2-oxa-10λ6-thia-6,9,20-triazatetracyclo[14.6.2.13,6.019,23]pentacosa-1(22),16(24),17,19(23),20-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

What is the SMILES notation for (1R)-1-[[(3R,5S,8S)-8-butyl-7,10,10-trioxo-21-phenyl-2-oxa-10λ6-thia-6,9,20-triazatetracyclo[14.6.2.13,6.019,23]pentacosa-1(22),16(24),17,19(23),20-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The canonical SMILES for (1R)-1-[[(3R,5S,8S)-8-butyl-7,10,10-trioxo-21-phenyl-2-oxa-10λ6-thia-6,9,20-triazatetracyclo[14.6.2.13,6.019,23]pentacosa-1(22),16(24),17,19(23),20-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](CCCC)NS(=O)(=O)CCCCCc1ccc3nc(-c4ccccc4)cc(c3c1)O2)C(=O)O.

What is the InChIKey of (1R)-1-[[(3R,5S,8S)-8-butyl-7,10,10-trioxo-21-phenyl-2-oxa-10λ6-thia-6,9,20-triazatetracyclo[14.6.2.13,6.019,23]pentacosa-1(22),16(24),17,19(23),20-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The InChIKey is KQIDGRYNIYJZFK-ALASJNJXSA-N. The full InChI is InChI=1S/C37H44N4O7S/c1-3-5-15-30-35(43)41-23-27(20-32(41)34(42)39-37(36(44)45)22-26(37)4-2)48-33-21-31(25-13-9-6-10-14-25)38-29-17-16-24(19-28(29)33)12-8-7-11-18-49(46,47)40-30/h4,6,9-10,13-14,16-17,19,21,26-27,30,32,40H,2-3,5,7-8,11-12,15,18,20,22-23H2,1H3,(H,39,42)(H,44,45)/t26?,27-,30+,32+,37-/m1/s1.

What are the key properties of (1R)-1-[[(3R,5S,8S)-8-butyl-7,10,10-trioxo-21-phenyl-2-oxa-10λ6-thia-6,9,20-triazatetracyclo[14.6.2.13,6.019,23]pentacosa-1(22),16(24),17,19(23),20-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

(1R)-1-[[(3R,5S,8S)-8-butyl-7,10,10-trioxo-21-phenyl-2-oxa-10λ6-thia-6,9,20-triazatetracyclo[14.6.2.13,6.019,23]pentacosa-1(22),16(24),17,19(23),20-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 688.85 g/mol, XLogP of 4.60, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[[(3R,5S,8S)-8-butyl-7,10,10-trioxo-21-phenyl-2-oxa-10λ6-thia-6,9,20-triazatetracyclo[14.6.2.13,6.019,23]pentacosa-1(22),16(24),17,19(23),20-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 163719548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).