N-(10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)-1-[[[2-[[2-[(2-formamidoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]cyclopentane-1-carboxamide

C45H48FN7O9 — CID 178136467

About N-(10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)-1-[[[2-[[2-[(2-formamidoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]cyclopentane-1-carboxamide

N-(10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)-1-[[[2-[[2-[(2-formamidoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]cyclopentane-1-carboxamide (PubChem CID 178136467) has the molecular formula C45H48FN7O9 and a molecular weight of 849.92 g/mol. Its IUPAC name is N-(10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)-1-[[[2-[[2-[(2-formamidoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: N-(10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)-1-[[[2-[[2-[(2-formamidoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]cyclopentane-1-carboxamide
• PubChem CID: 178136467
• Molecular Formula: C45H48FN7O9
• Molecular Weight: 849.92 g/mol
• Exact Mass: 849.35
• IUPAC Name: N-(10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)-1-[[[2-[[2-[(2-formamidoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]cyclopentane-1-carboxamide
• SMILES: CCC1C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(NC(=O)C1(OCNC(=O)CNC(=O)C(Cc2ccccc2)NC(=O)CNC=O)CCCC1)CC3
• InChI: InChI=1S/C45H48FN7O9/c1-3-26-28-16-35-40-29(20-53(35)42(58)30(28)21-61-43(26)59)39-32(12-11-27-24(2)31(46)17-33(51-40)38(27)39)52-44(60)45(13-7-8-14-45)62-23-49-36(55)19-48-41(57)34(50-37(56)18-47-22-54)15-25-9-5-4-6-10-25/h4-6,9-10,16-17,22,26,32,34H,3,7-8,11-15,18-21,23H2,1-2H3,(H,47,54)(H,48,57)(H,49,55)(H,50,56)(H,52,60)
• InChIKey: RABTVAAEVNLWIS-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 215.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.92
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)-1-[[[2-[[2-[(2-formamidoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]cyclopentane-1-carboxamide?

The IUPAC name of N-(10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)-1-[[[2-[[2-[(2-formamidoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]cyclopentane-1-carboxamide (CID 178136467) is N-(10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)-1-[[[2-[[2-[(2-formamidoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]cyclopentane-1-carboxamide.

What is the SMILES notation for N-(10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)-1-[[[2-[[2-[(2-formamidoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]cyclopentane-1-carboxamide?

The canonical SMILES for N-(10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)-1-[[[2-[[2-[(2-formamidoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]cyclopentane-1-carboxamide is CCC1C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(NC(=O)C1(OCNC(=O)CNC(=O)C(Cc2ccccc2)NC(=O)CNC=O)CCCC1)CC3.

What is the InChIKey of N-(10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)-1-[[[2-[[2-[(2-formamidoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]cyclopentane-1-carboxamide?

The InChIKey is RABTVAAEVNLWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48FN7O9/c1-3-26-28-16-35-40-29(20-53(35)42(58)30(28)21-61-43(26)59)39-32(12-11-27-24(2)31(46)17-33(51-40)38(27)39)52-44(60)45(13-7-8-14-45)62-23-49-36(55)19-48-41(57)34(50-37(56)18-47-22-54)15-25-9-5-4-6-10-25/h4-6,9-10,16-17,22,26,32,34H,3,7-8,11-15,18-21,23H2,1-2H3,(H,47,54)(H,48,57)(H,49,55)(H,50,56)(H,52,60).

What are the key properties of N-(10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)-1-[[[2-[[2-[(2-formamidoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]cyclopentane-1-carboxamide?

N-(10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)-1-[[[2-[[2-[(2-formamidoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]cyclopentane-1-carboxamide has a molecular weight of 849.92 g/mol, XLogP of 2.52, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)-1-[[[2-[[2-[(2-formamidoacetyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]cyclopentane-1-carboxamide is sourced from PubChem (CID 178136467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).