(1R,2S)-1-[[(3S,5R,8S)-13-(dimethylamino)-7,10-dioxo-22-phenyl-8-propan-2-yl-2,11-dioxa-9,21-diazatetracyclo[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

C40H48N4O7 — CID 88976866

About (1R,2S)-1-[[(3S,5R,8S)-13-(dimethylamino)-7,10-dioxo-22-phenyl-8-propan-2-yl-2,11-dioxa-9,21-diazatetracyclo[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,2S)-1-[[(3S,5R,8S)-13-(dimethylamino)-7,10-dioxo-22-phenyl-8-propan-2-yl-2,11-dioxa-9,21-diazatetracyclo[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 88976866) has the molecular formula C40H48N4O7 and a molecular weight of 696.85 g/mol. Its IUPAC name is (1R,2S)-1-[[(3S,5R,8S)-13-(dimethylamino)-7,10-dioxo-22-phenyl-8-propan-2-yl-2,11-dioxa-9,21-diazatetracyclo[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,2S)-1-[[(3S,5R,8S)-13-(dimethylamino)-7,10-dioxo-22-phenyl-8-propan-2-yl-2,11-dioxa-9,21-diazatetracyclo[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: 88976866
• Molecular Formula: C40H48N4O7
• Molecular Weight: 696.85 g/mol
• Exact Mass: 696.35
• IUPAC Name: (1R,2S)-1-[[(3S,5R,8S)-13-(dimethylamino)-7,10-dioxo-22-phenyl-8-propan-2-yl-2,11-dioxa-9,21-diazatetracyclo[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=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CC1C(=O)[C@H](C(C)C)NC(=O)OCC(N(C)C)CCCc1ccc3nc(-c4ccccc4)cc(c3c1)O2)C(=O)O
• InChI: InChI=1S/C40H48N4O7/c1-6-26-21-40(26,38(47)48)43-37(46)30-19-28-18-29(30)36(45)35(23(2)3)42-39(49)50-22-27(44(4)5)14-10-11-24-15-16-32-31(17-24)34(51-28)20-33(41-32)25-12-8-7-9-13-25/h6-9,12-13,15-17,20,23,26-30,35H,1,10-11,14,18-19,21-22H2,2-5H3,(H,42,49)(H,43,46)(H,47,48)/t26-,27?,28+,29?,30-,35+,40-/m1/s1
• InChIKey: OFXLIHRFQAQMRJ-FYBUMEHPSA-N
• XLogP: 5.41
• TPSA: 147.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.85
LogP ≤ 5	5.41
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,5R,8S)-13-(dimethylamino)-7,10-dioxo-22-phenyl-8-propan-2-yl-2,11-dioxa-9,21-diazatetracyclo[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,2S)-1-[[(3S,5R,8S)-13-(dimethylamino)-7,10-dioxo-22-phenyl-8-propan-2-yl-2,11-dioxa-9,21-diazatetracyclo[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 88976866) is (1R,2S)-1-[[(3S,5R,8S)-13-(dimethylamino)-7,10-dioxo-22-phenyl-8-propan-2-yl-2,11-dioxa-9,21-diazatetracyclo[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,2S)-1-[[(3S,5R,8S)-13-(dimethylamino)-7,10-dioxo-22-phenyl-8-propan-2-yl-2,11-dioxa-9,21-diazatetracyclo[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,2S)-1-[[(3S,5R,8S)-13-(dimethylamino)-7,10-dioxo-22-phenyl-8-propan-2-yl-2,11-dioxa-9,21-diazatetracyclo[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=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CC1C(=O)[C@H](C(C)C)NC(=O)OCC(N(C)C)CCCc1ccc3nc(-c4ccccc4)cc(c3c1)O2)C(=O)O.

What is the InChIKey of (1R,2S)-1-[[(3S,5R,8S)-13-(dimethylamino)-7,10-dioxo-22-phenyl-8-propan-2-yl-2,11-dioxa-9,21-diazatetracyclo[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 OFXLIHRFQAQMRJ-FYBUMEHPSA-N. The full InChI is InChI=1S/C40H48N4O7/c1-6-26-21-40(26,38(47)48)43-37(46)30-19-28-18-29(30)36(45)35(23(2)3)42-39(49)50-22-27(44(4)5)14-10-11-24-15-16-32-31(17-24)34(51-28)20-33(41-32)25-12-8-7-9-13-25/h6-9,12-13,15-17,20,23,26-30,35H,1,10-11,14,18-19,21-22H2,2-5H3,(H,42,49)(H,43,46)(H,47,48)/t26-,27?,28+,29?,30-,35+,40-/m1/s1.

What are the key properties of (1R,2S)-1-[[(3S,5R,8S)-13-(dimethylamino)-7,10-dioxo-22-phenyl-8-propan-2-yl-2,11-dioxa-9,21-diazatetracyclo[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,2S)-1-[[(3S,5R,8S)-13-(dimethylamino)-7,10-dioxo-22-phenyl-8-propan-2-yl-2,11-dioxa-9,21-diazatetracyclo[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 696.85 g/mol, XLogP of 5.41, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-1-[[(3S,5R,8S)-13-(dimethylamino)-7,10-dioxo-22-phenyl-8-propan-2-yl-2,11-dioxa-9,21-diazatetracyclo[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 88976866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).