(2S)-2-[(2-acetamidoacetyl)amino]-N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5-oxo-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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide

C42H46FN7O9 — CID 174357407

About (2S)-2-[(2-acetamidoacetyl)amino]-N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5-oxo-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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide

(2S)-2-[(2-acetamidoacetyl)amino]-N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5-oxo-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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide (PubChem CID 174357407) has the molecular formula C42H46FN7O9 and a molecular weight of 811.87 g/mol. Its IUPAC name is (2S)-2-[(2-acetamidoacetyl)amino]-N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5-oxo-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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(2-acetamidoacetyl)amino]-N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5-oxo-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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide
• PubChem CID: 174357407
• Molecular Formula: C42H46FN7O9
• Molecular Weight: 811.87 g/mol
• Exact Mass: 811.33
• IUPAC Name: (2S)-2-[(2-acetamidoacetyl)amino]-N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5-oxo-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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide
• SMILES: CC[C@@]1(O)COCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)COCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(C)=O)CC3
• InChI: InChI=1S/C42H46FN7O9/c1-4-42(57)20-58-18-27-28(42)13-33-39-26(17-50(33)41(27)56)38-30(11-10-25-22(2)29(43)14-31(49-39)37(25)38)47-36(54)19-59-21-46-34(52)15-45-40(55)32(12-24-8-6-5-7-9-24)48-35(53)16-44-23(3)51/h5-9,13-14,30,32,57H,4,10-12,15-21H2,1-3H3,(H,44,51)(H,45,55)(H,46,52)(H,47,54)(H,48,53)/t30-,32-,42+/m0/s1
• InChIKey: FOLGISYJEZZXRU-GZKXLIGASA-N
• XLogP: 1.17
• TPSA: 219.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	811.87
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 (2S)-2-[(2-acetamidoacetyl)amino]-N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5-oxo-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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide?

The IUPAC name of (2S)-2-[(2-acetamidoacetyl)amino]-N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5-oxo-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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide (CID 174357407) is (2S)-2-[(2-acetamidoacetyl)amino]-N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5-oxo-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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[(2-acetamidoacetyl)amino]-N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5-oxo-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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[(2-acetamidoacetyl)amino]-N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5-oxo-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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide is CC[C@@]1(O)COCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)COCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(C)=O)CC3.

What is the InChIKey of (2S)-2-[(2-acetamidoacetyl)amino]-N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5-oxo-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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide?

The InChIKey is FOLGISYJEZZXRU-GZKXLIGASA-N. The full InChI is InChI=1S/C42H46FN7O9/c1-4-42(57)20-58-18-27-28(42)13-33-39-26(17-50(33)41(27)56)38-30(11-10-25-22(2)29(43)14-31(49-39)37(25)38)47-36(54)19-59-21-46-34(52)15-45-40(55)32(12-24-8-6-5-7-9-24)48-35(53)16-44-23(3)51/h5-9,13-14,30,32,57H,4,10-12,15-21H2,1-3H3,(H,44,51)(H,45,55)(H,46,52)(H,47,54)(H,48,53)/t30-,32-,42+/m0/s1.

What are the key properties of (2S)-2-[(2-acetamidoacetyl)amino]-N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5-oxo-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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide?

(2S)-2-[(2-acetamidoacetyl)amino]-N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5-oxo-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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide has a molecular weight of 811.87 g/mol, XLogP of 1.17, 14 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-acetamidoacetyl)amino]-N-[2-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5-oxo-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]amino]-2-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide is sourced from PubChem (CID 174357407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).