(1R)-1-[[(3R,5S,8S)-8-butyl-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C38H44N4O7 — CID 143323786

About (1R)-1-[[(3R,5S,8S)-8-butyl-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

(1R)-1-[[(3R,5S,8S)-8-butyl-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 143323786) has the molecular formula C38H44N4O7 and a molecular weight of 668.79 g/mol. Its IUPAC name is (1R)-1-[[(3R,5S,8S)-8-butyl-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R)-1-[[(3R,5S,8S)-8-butyl-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 143323786
• Molecular Formula: C38H44N4O7
• Molecular Weight: 668.79 g/mol
• Exact Mass: 668.32
• IUPAC Name: (1R)-1-[[(3R,5S,8S)-8-butyl-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-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)NC(=O)OCCCCCc1ccc3nc(-c4ccccc4)cc(c3c1)O2)C(=O)O
• InChI: InChI=1S/C38H44N4O7/c1-3-5-15-30-35(44)42-23-27(20-32(42)34(43)41-38(36(45)46)22-26(38)4-2)49-33-21-31(25-13-9-6-10-14-25)39-29-17-16-24(19-28(29)33)12-8-7-11-18-48-37(47)40-30/h4,6,9-10,13-14,16-17,19,21,26-27,30,32H,2-3,5,7-8,11-12,15,18,20,22-23H2,1H3,(H,40,47)(H,41,43)(H,45,46)/t26?,27-,30+,32+,38-/m1/s1
• InChIKey: BPFVSQKRUMTAEY-KVUUNJDFSA-N
• XLogP: 5.41
• TPSA: 147.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.79
LogP ≤ 5	5.41
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-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The IUPAC name of (1R)-1-[[(3R,5S,8S)-8-butyl-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 143323786) is (1R)-1-[[(3R,5S,8S)-8-butyl-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

What is the SMILES notation for (1R)-1-[[(3R,5S,8S)-8-butyl-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The canonical SMILES for (1R)-1-[[(3R,5S,8S)-8-butyl-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-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)NC(=O)OCCCCCc1ccc3nc(-c4ccccc4)cc(c3c1)O2)C(=O)O.

What is the InChIKey of (1R)-1-[[(3R,5S,8S)-8-butyl-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The InChIKey is BPFVSQKRUMTAEY-KVUUNJDFSA-N. The full InChI is InChI=1S/C38H44N4O7/c1-3-5-15-30-35(44)42-23-27(20-32(42)34(43)41-38(36(45)46)22-26(38)4-2)49-33-21-31(25-13-9-6-10-14-25)39-29-17-16-24(19-28(29)33)12-8-7-11-18-48-37(47)40-30/h4,6,9-10,13-14,16-17,19,21,26-27,30,32H,2-3,5,7-8,11-12,15,18,20,22-23H2,1H3,(H,40,47)(H,41,43)(H,45,46)/t26?,27-,30+,32+,38-/m1/s1.

What are the key properties of (1R)-1-[[(3R,5S,8S)-8-butyl-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

(1R)-1-[[(3R,5S,8S)-8-butyl-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 668.79 g/mol, XLogP of 5.41, 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-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),17(25),18,20(24),21-pentaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 143323786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).