2-[(1-methylindol-6-yl)carbamoylamino]-3-phenyl-N-(10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)propanamide

C43H54N8O8 — CID 123473033

About 2-[(1-methylindol-6-yl)carbamoylamino]-3-phenyl-N-(10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)propanamide

2-[(1-methylindol-6-yl)carbamoylamino]-3-phenyl-N-(10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)propanamide (PubChem CID 123473033) has the molecular formula C43H54N8O8 and a molecular weight of 810.95 g/mol. Its IUPAC name is 2-[(1-methylindol-6-yl)carbamoylamino]-3-phenyl-N-(10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)propanamide.

Molecular Properties

• Compound Name: 2-[(1-methylindol-6-yl)carbamoylamino]-3-phenyl-N-(10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)propanamide
• PubChem CID: 123473033
• Molecular Formula: C43H54N8O8
• Molecular Weight: 810.95 g/mol
• Exact Mass: 810.41
• IUPAC Name: 2-[(1-methylindol-6-yl)carbamoylamino]-3-phenyl-N-(10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)propanamide
• SMILES: CC1CC2C(=O)OC(C)C(NC(=O)C(Cc3ccccc3)NC(=O)Nc3ccc4ccn(C)c4c3)C(=O)N3CCCC3C(=O)N3CCCCC3C(=O)NC(C)C(=O)N2C1
• InChI: InChI=1S/C43H54N8O8/c1-25-21-35-42(57)59-27(3)36(41(56)50-19-10-14-33(50)40(55)49-18-9-8-13-32(49)38(53)44-26(2)39(54)51(35)24-25)47-37(52)31(22-28-11-6-5-7-12-28)46-43(58)45-30-16-15-29-17-20-48(4)34(29)23-30/h5-7,11-12,15-17,20,23,25-27,31-33,35-36H,8-10,13-14,18-19,21-22,24H2,1-4H3,(H,44,53)(H,47,52)(H2,45,46,58)
• InChIKey: IILOIEQQTJJZMX-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 191.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	810.95
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylindol-6-yl)carbamoylamino]-3-phenyl-N-(10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)propanamide?

The IUPAC name of 2-[(1-methylindol-6-yl)carbamoylamino]-3-phenyl-N-(10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)propanamide (CID 123473033) is 2-[(1-methylindol-6-yl)carbamoylamino]-3-phenyl-N-(10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)propanamide.

What is the SMILES notation for 2-[(1-methylindol-6-yl)carbamoylamino]-3-phenyl-N-(10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)propanamide?

The canonical SMILES for 2-[(1-methylindol-6-yl)carbamoylamino]-3-phenyl-N-(10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)propanamide is CC1CC2C(=O)OC(C)C(NC(=O)C(Cc3ccccc3)NC(=O)Nc3ccc4ccn(C)c4c3)C(=O)N3CCCC3C(=O)N3CCCCC3C(=O)NC(C)C(=O)N2C1.

What is the InChIKey of 2-[(1-methylindol-6-yl)carbamoylamino]-3-phenyl-N-(10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)propanamide?

The InChIKey is IILOIEQQTJJZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54N8O8/c1-25-21-35-42(57)59-27(3)36(41(56)50-19-10-14-33(50)40(55)49-18-9-8-13-32(49)38(53)44-26(2)39(54)51(35)24-25)47-37(52)31(22-28-11-6-5-7-12-28)46-43(58)45-30-16-15-29-17-20-48(4)34(29)23-30/h5-7,11-12,15-17,20,23,25-27,31-33,35-36H,8-10,13-14,18-19,21-22,24H2,1-4H3,(H,44,53)(H,47,52)(H2,45,46,58).

What are the key properties of 2-[(1-methylindol-6-yl)carbamoylamino]-3-phenyl-N-(10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)propanamide?

2-[(1-methylindol-6-yl)carbamoylamino]-3-phenyl-N-(10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)propanamide has a molecular weight of 810.95 g/mol, XLogP of 2.45, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-methylindol-6-yl)carbamoylamino]-3-phenyl-N-(10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)propanamide is sourced from PubChem (CID 123473033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).