(1R,2S)-2-ethenyl-1-[[(3R,5S,8S)-8-methyl-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]cyclopropane-1-carboxylic acid

C35H38N4O7 — CID 11978469

About (1R,2S)-2-ethenyl-1-[[(3R,5S,8S)-8-methyl-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]cyclopropane-1-carboxylic acid

(1R,2S)-2-ethenyl-1-[[(3R,5S,8S)-8-methyl-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]cyclopropane-1-carboxylic acid (PubChem CID 11978469) has the molecular formula C35H38N4O7 and a molecular weight of 626.71 g/mol. Its IUPAC name is (1R,2S)-2-ethenyl-1-[[(3R,5S,8S)-8-methyl-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]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2S)-2-ethenyl-1-[[(3R,5S,8S)-8-methyl-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]cyclopropane-1-carboxylic acid
• PubChem CID: 11978469
• Molecular Formula: C35H38N4O7
• Molecular Weight: 626.71 g/mol
• Exact Mass: 626.27
• IUPAC Name: (1R,2S)-2-ethenyl-1-[[(3R,5S,8S)-8-methyl-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]cyclopropane-1-carboxylic acid
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C)NC(=O)OCCCCCc1ccc3nc(-c4ccccc4)cc(c3c1)O2)C(=O)O
• InChI: InChI=1S/C35H38N4O7/c1-3-24-19-35(24,33(42)43)38-31(40)29-17-25-20-39(29)32(41)21(2)36-34(44)45-15-9-5-6-10-22-13-14-27-26(16-22)30(46-25)18-28(37-27)23-11-7-4-8-12-23/h3-4,7-8,11-14,16,18,21,24-25,29H,1,5-6,9-10,15,17,19-20H2,2H3,(H,36,44)(H,38,40)(H,42,43)/t21-,24+,25+,29-,35+/m0/s1
• InChIKey: UQJQTDMLYYUYKO-SGOMPBAASA-N
• XLogP: 4.24
• TPSA: 147.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.71
LogP ≤ 5	4.24
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,2S)-2-ethenyl-1-[[(3R,5S,8S)-8-methyl-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]cyclopropane-1-carboxylic acid?

The IUPAC name of (1R,2S)-2-ethenyl-1-[[(3R,5S,8S)-8-methyl-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]cyclopropane-1-carboxylic acid (CID 11978469) is (1R,2S)-2-ethenyl-1-[[(3R,5S,8S)-8-methyl-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]cyclopropane-1-carboxylic acid.

What is the SMILES notation for (1R,2S)-2-ethenyl-1-[[(3R,5S,8S)-8-methyl-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]cyclopropane-1-carboxylic acid?

The canonical SMILES for (1R,2S)-2-ethenyl-1-[[(3R,5S,8S)-8-methyl-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]cyclopropane-1-carboxylic acid is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C)NC(=O)OCCCCCc1ccc3nc(-c4ccccc4)cc(c3c1)O2)C(=O)O.

What is the InChIKey of (1R,2S)-2-ethenyl-1-[[(3R,5S,8S)-8-methyl-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]cyclopropane-1-carboxylic acid?

The InChIKey is UQJQTDMLYYUYKO-SGOMPBAASA-N. The full InChI is InChI=1S/C35H38N4O7/c1-3-24-19-35(24,33(42)43)38-31(40)29-17-25-20-39(29)32(41)21(2)36-34(44)45-15-9-5-6-10-22-13-14-27-26(16-22)30(46-25)18-28(37-27)23-11-7-4-8-12-23/h3-4,7-8,11-14,16,18,21,24-25,29H,1,5-6,9-10,15,17,19-20H2,2H3,(H,36,44)(H,38,40)(H,42,43)/t21-,24+,25+,29-,35+/m0/s1.

What are the key properties of (1R,2S)-2-ethenyl-1-[[(3R,5S,8S)-8-methyl-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]cyclopropane-1-carboxylic acid?

(1R,2S)-2-ethenyl-1-[[(3R,5S,8S)-8-methyl-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]cyclopropane-1-carboxylic acid has a molecular weight of 626.71 g/mol, XLogP of 4.24, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-2-ethenyl-1-[[(3R,5S,8S)-8-methyl-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]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 11978469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).