(1R,2S)-1-[[(3S,5S,8S)-8-butyl-18-methoxy-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C39H44N4O8 — CID 91127952

About (1R,2S)-1-[[(3S,5S,8S)-8-butyl-18-methoxy-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

(1R,2S)-1-[[(3S,5S,8S)-8-butyl-18-methoxy-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 91127952) has the molecular formula C39H44N4O8 and a molecular weight of 696.80 g/mol. Its IUPAC name is (1R,2S)-1-[[(3S,5S,8S)-8-butyl-18-methoxy-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2S)-1-[[(3S,5S,8S)-8-butyl-18-methoxy-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 91127952
• Molecular Formula: C39H44N4O8
• Molecular Weight: 696.80 g/mol
• Exact Mass: 696.32
• IUPAC Name: (1R,2S)-1-[[(3S,5S,8S)-8-butyl-18-methoxy-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-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)OCCCC=Cc1cc3c(cc(-c4ccccc4)nc3cc1OC)O2)C(=O)O
• InChI: InChI=1S/C39H44N4O8/c1-4-6-16-29-36(45)43-23-27(19-32(43)35(44)42-39(37(46)47)22-26(39)5-2)51-34-20-30(24-13-9-7-10-14-24)40-31-21-33(49-3)25(18-28(31)34)15-11-8-12-17-50-38(48)41-29/h5,7,9-11,13-15,18,20-21,26-27,29,32H,2,4,6,8,12,16-17,19,22-23H2,1,3H3,(H,41,48)(H,42,44)(H,46,47)/t26-,27+,29+,32+,39-/m1/s1
• InChIKey: WQFKIMWMODABDD-TWNRRECESA-N
• XLogP: 5.50
• TPSA: 156.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.80
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[[(3S,5S,8S)-8-butyl-18-methoxy-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The IUPAC name of (1R,2S)-1-[[(3S,5S,8S)-8-butyl-18-methoxy-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 91127952) is (1R,2S)-1-[[(3S,5S,8S)-8-butyl-18-methoxy-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

What is the SMILES notation for (1R,2S)-1-[[(3S,5S,8S)-8-butyl-18-methoxy-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The canonical SMILES for (1R,2S)-1-[[(3S,5S,8S)-8-butyl-18-methoxy-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-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)OCCCC=Cc1cc3c(cc(-c4ccccc4)nc3cc1OC)O2)C(=O)O.

What is the InChIKey of (1R,2S)-1-[[(3S,5S,8S)-8-butyl-18-methoxy-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The InChIKey is WQFKIMWMODABDD-TWNRRECESA-N. The full InChI is InChI=1S/C39H44N4O8/c1-4-6-16-29-36(45)43-23-27(19-32(43)35(44)42-39(37(46)47)22-26(39)5-2)51-34-20-30(24-13-9-7-10-14-24)40-31-21-33(49-3)25(18-28(31)34)15-11-8-12-17-50-38(48)41-29/h5,7,9-11,13-15,18,20-21,26-27,29,32H,2,4,6,8,12,16-17,19,22-23H2,1,3H3,(H,41,48)(H,42,44)(H,46,47)/t26-,27+,29+,32+,39-/m1/s1.

What are the key properties of (1R,2S)-1-[[(3S,5S,8S)-8-butyl-18-methoxy-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

(1R,2S)-1-[[(3S,5S,8S)-8-butyl-18-methoxy-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 696.80 g/mol, XLogP of 5.50, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-1-[[(3S,5S,8S)-8-butyl-18-methoxy-7,10-dioxo-22-phenyl-2,11-dioxa-6,9,21-triazatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 91127952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).