(1R,2S)-1-[[(3R,5S,8S)-7,10-dioxo-22-phenyl-8-propan-2-yl-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

C37H40N4O7 — CID 90908317

About (1R,2S)-1-[[(3R,5S,8S)-7,10-dioxo-22-phenyl-8-propan-2-yl-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-[[(3R,5S,8S)-7,10-dioxo-22-phenyl-8-propan-2-yl-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 90908317) has the molecular formula C37H40N4O7 and a molecular weight of 652.75 g/mol. Its IUPAC name is (1R,2S)-1-[[(3R,5S,8S)-7,10-dioxo-22-phenyl-8-propan-2-yl-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-[[(3R,5S,8S)-7,10-dioxo-22-phenyl-8-propan-2-yl-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: 90908317
• Molecular Formula: C37H40N4O7
• Molecular Weight: 652.75 g/mol
• Exact Mass: 652.29
• IUPAC Name: (1R,2S)-1-[[(3R,5S,8S)-7,10-dioxo-22-phenyl-8-propan-2-yl-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](C(C)C)NC(=O)OCCCC=Cc1ccc3nc(-c4ccccc4)cc(c3c1)O2)C(=O)O
• InChI: InChI=1S/C37H40N4O7/c1-4-25-20-37(25,35(44)45)40-33(42)30-18-26-21-41(30)34(43)32(22(2)3)39-36(46)47-16-10-6-7-11-23-14-15-28-27(17-23)31(48-26)19-29(38-28)24-12-8-5-9-13-24/h4-5,7-9,11-15,17,19,22,25-26,30,32H,1,6,10,16,18,20-21H2,2-3H3,(H,39,46)(H,40,42)(H,44,45)/t25-,26-,30+,32+,37-/m1/s1
• InChIKey: KPNZFLLTYOAUKH-QCEUBLSISA-N
• XLogP: 4.95
• TPSA: 147.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.75
LogP ≤ 5	4.95
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)-1-[[(3R,5S,8S)-7,10-dioxo-22-phenyl-8-propan-2-yl-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-[[(3R,5S,8S)-7,10-dioxo-22-phenyl-8-propan-2-yl-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 90908317) is (1R,2S)-1-[[(3R,5S,8S)-7,10-dioxo-22-phenyl-8-propan-2-yl-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-[[(3R,5S,8S)-7,10-dioxo-22-phenyl-8-propan-2-yl-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-[[(3R,5S,8S)-7,10-dioxo-22-phenyl-8-propan-2-yl-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](C(C)C)NC(=O)OCCCC=Cc1ccc3nc(-c4ccccc4)cc(c3c1)O2)C(=O)O.

What is the InChIKey of (1R,2S)-1-[[(3R,5S,8S)-7,10-dioxo-22-phenyl-8-propan-2-yl-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 KPNZFLLTYOAUKH-QCEUBLSISA-N. The full InChI is InChI=1S/C37H40N4O7/c1-4-25-20-37(25,35(44)45)40-33(42)30-18-26-21-41(30)34(43)32(22(2)3)39-36(46)47-16-10-6-7-11-23-14-15-28-27(17-23)31(48-26)19-29(38-28)24-12-8-5-9-13-24/h4-5,7-9,11-15,17,19,22,25-26,30,32H,1,6,10,16,18,20-21H2,2-3H3,(H,39,46)(H,40,42)(H,44,45)/t25-,26-,30+,32+,37-/m1/s1.

What are the key properties of (1R,2S)-1-[[(3R,5S,8S)-7,10-dioxo-22-phenyl-8-propan-2-yl-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-[[(3R,5S,8S)-7,10-dioxo-22-phenyl-8-propan-2-yl-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 652.75 g/mol, XLogP of 4.95, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-1-[[(3R,5S,8S)-7,10-dioxo-22-phenyl-8-propan-2-yl-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 90908317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).