N-[2-[2-[[(23R)-18-fluoro-10-hydroxy-19,23-dimethyl-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]methoxy]ethoxymethylamino]-2-oxoethyl]-2-[(2-formamidoacetyl)amino]-3-phenylpropanamide

C41H43FN6O10 — CID 170751951

About N-[2-[2-[[(23R)-18-fluoro-10-hydroxy-19,23-dimethyl-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]methoxy]ethoxymethylamino]-2-oxoethyl]-2-[(2-formamidoacetyl)amino]-3-phenylpropanamide

N-[2-[2-[[(23R)-18-fluoro-10-hydroxy-19,23-dimethyl-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]methoxy]ethoxymethylamino]-2-oxoethyl]-2-[(2-formamidoacetyl)amino]-3-phenylpropanamide (PubChem CID 170751951) has the molecular formula C41H43FN6O10 and a molecular weight of 798.82 g/mol. Its IUPAC name is N-[2-[2-[[(23R)-18-fluoro-10-hydroxy-19,23-dimethyl-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]methoxy]ethoxymethylamino]-2-oxoethyl]-2-[(2-formamidoacetyl)amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[2-[2-[[(23R)-18-fluoro-10-hydroxy-19,23-dimethyl-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]methoxy]ethoxymethylamino]-2-oxoethyl]-2-[(2-formamidoacetyl)amino]-3-phenylpropanamide
• PubChem CID: 170751951
• Molecular Formula: C41H43FN6O10
• Molecular Weight: 798.82 g/mol
• Exact Mass: 798.30
• IUPAC Name: N-[2-[2-[[(23R)-18-fluoro-10-hydroxy-19,23-dimethyl-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]methoxy]ethoxymethylamino]-2-oxoethyl]-2-[(2-formamidoacetyl)amino]-3-phenylpropanamide
• SMILES: Cc1c(F)cc2nc3c(c4c2c1CC[C@@]4(C)COCCOCNC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC=O)Cn1c-3cc2c(c1=O)COC(=O)C2O
• InChI: InChI=1S/C41H43FN6O10/c1-22-24-8-9-41(2,19-56-10-11-57-21-45-32(50)16-44-38(53)30(46-33(51)15-43-20-49)12-23-6-4-3-5-7-23)35-26-17-48-31(36(26)47-29(34(24)35)14-28(22)42)13-25-27(39(48)54)18-58-40(55)37(25)52/h3-7,13-14,20,30,37,52H,8-12,15-19,21H2,1-2H3,(H,43,49)(H,44,53)(H,45,50)(H,46,51)/t30?,37?,41-/m0/s1
• InChIKey: LOGRMAORDYOMEP-ZUPQPECZSA-N
• XLogP: 0.86
• TPSA: 216.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.82
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[(23R)-18-fluoro-10-hydroxy-19,23-dimethyl-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]methoxy]ethoxymethylamino]-2-oxoethyl]-2-[(2-formamidoacetyl)amino]-3-phenylpropanamide?

The IUPAC name of N-[2-[2-[[(23R)-18-fluoro-10-hydroxy-19,23-dimethyl-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]methoxy]ethoxymethylamino]-2-oxoethyl]-2-[(2-formamidoacetyl)amino]-3-phenylpropanamide (CID 170751951) is N-[2-[2-[[(23R)-18-fluoro-10-hydroxy-19,23-dimethyl-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]methoxy]ethoxymethylamino]-2-oxoethyl]-2-[(2-formamidoacetyl)amino]-3-phenylpropanamide.

What is the SMILES notation for N-[2-[2-[[(23R)-18-fluoro-10-hydroxy-19,23-dimethyl-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]methoxy]ethoxymethylamino]-2-oxoethyl]-2-[(2-formamidoacetyl)amino]-3-phenylpropanamide?

The canonical SMILES for N-[2-[2-[[(23R)-18-fluoro-10-hydroxy-19,23-dimethyl-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]methoxy]ethoxymethylamino]-2-oxoethyl]-2-[(2-formamidoacetyl)amino]-3-phenylpropanamide is Cc1c(F)cc2nc3c(c4c2c1CC[C@@]4(C)COCCOCNC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC=O)Cn1c-3cc2c(c1=O)COC(=O)C2O.

What is the InChIKey of N-[2-[2-[[(23R)-18-fluoro-10-hydroxy-19,23-dimethyl-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]methoxy]ethoxymethylamino]-2-oxoethyl]-2-[(2-formamidoacetyl)amino]-3-phenylpropanamide?

The InChIKey is LOGRMAORDYOMEP-ZUPQPECZSA-N. The full InChI is InChI=1S/C41H43FN6O10/c1-22-24-8-9-41(2,19-56-10-11-57-21-45-32(50)16-44-38(53)30(46-33(51)15-43-20-49)12-23-6-4-3-5-7-23)35-26-17-48-31(36(26)47-29(34(24)35)14-28(22)42)13-25-27(39(48)54)18-58-40(55)37(25)52/h3-7,13-14,20,30,37,52H,8-12,15-19,21H2,1-2H3,(H,43,49)(H,44,53)(H,45,50)(H,46,51)/t30?,37?,41-/m0/s1.

What are the key properties of N-[2-[2-[[(23R)-18-fluoro-10-hydroxy-19,23-dimethyl-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]methoxy]ethoxymethylamino]-2-oxoethyl]-2-[(2-formamidoacetyl)amino]-3-phenylpropanamide?

N-[2-[2-[[(23R)-18-fluoro-10-hydroxy-19,23-dimethyl-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]methoxy]ethoxymethylamino]-2-oxoethyl]-2-[(2-formamidoacetyl)amino]-3-phenylpropanamide has a molecular weight of 798.82 g/mol, XLogP of 0.86, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[[(23R)-18-fluoro-10-hydroxy-19,23-dimethyl-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]methoxy]ethoxymethylamino]-2-oxoethyl]-2-[(2-formamidoacetyl)amino]-3-phenylpropanamide is sourced from PubChem (CID 170751951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).