N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-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]-2,2-difluoro-3-[[[(2S)-2-[[(2S)-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]methoxy]propanamide

C42H46F3N7O11 — CID 174291964

About N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-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]-2,2-difluoro-3-[[[(2S)-2-[[(2S)-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]methoxy]propanamide

N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-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]-2,2-difluoro-3-[[[(2S)-2-[[(2S)-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]methoxy]propanamide (PubChem CID 174291964) has the molecular formula C42H46F3N7O11 and a molecular weight of 881.86 g/mol. Its IUPAC name is N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-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]-2,2-difluoro-3-[[[(2S)-2-[[(2S)-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]methoxy]propanamide.

Molecular Properties

• Compound Name: N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-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]-2,2-difluoro-3-[[[(2S)-2-[[(2S)-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]methoxy]propanamide
• PubChem CID: 174291964
• Molecular Formula: C42H46F3N7O11
• Molecular Weight: 881.86 g/mol
• Exact Mass: 881.32
• IUPAC Name: N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-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]-2,2-difluoro-3-[[[(2S)-2-[[(2S)-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]methoxy]propanamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)C(F)(F)COCNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCN1C(=O)CC(C)C1=O)CC3
• InChI: InChI=1S/C42H46F3N7O11/c1-6-41(61)25-12-29-34-23(14-52(29)38(58)24(25)15-63-40(41)60)33-27(8-7-22-19(3)26(43)13-28(49-34)32(22)33)50-39(59)42(44,45)16-62-17-46-35(55)20(4)48-36(56)21(5)47-30(53)9-10-51-31(54)11-18(2)37(51)57/h12-13,18,20-21,27,61H,6-11,14-17H2,1-5H3,(H,46,55)(H,47,53)(H,48,56)(H,50,59)/t18?,20-,21-,27-,41-/m0/s1
• InChIKey: UVWWTAZNHVUUIU-KECNVTHJSA-N
• XLogP: 1.15
• TPSA: 244.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.86
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-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]-2,2-difluoro-3-[[[(2S)-2-[[(2S)-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]methoxy]propanamide?

The IUPAC name of N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-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]-2,2-difluoro-3-[[[(2S)-2-[[(2S)-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]methoxy]propanamide (CID 174291964) is N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-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]-2,2-difluoro-3-[[[(2S)-2-[[(2S)-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]methoxy]propanamide.

What is the SMILES notation for N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-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]-2,2-difluoro-3-[[[(2S)-2-[[(2S)-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]methoxy]propanamide?

The canonical SMILES for N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-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]-2,2-difluoro-3-[[[(2S)-2-[[(2S)-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]methoxy]propanamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)C(F)(F)COCNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCN1C(=O)CC(C)C1=O)CC3.

What is the InChIKey of N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-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]-2,2-difluoro-3-[[[(2S)-2-[[(2S)-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]methoxy]propanamide?

The InChIKey is UVWWTAZNHVUUIU-KECNVTHJSA-N. The full InChI is InChI=1S/C42H46F3N7O11/c1-6-41(61)25-12-29-34-23(14-52(29)38(58)24(25)15-63-40(41)60)33-27(8-7-22-19(3)26(43)13-28(49-34)32(22)33)50-39(59)42(44,45)16-62-17-46-35(55)20(4)48-36(56)21(5)47-30(53)9-10-51-31(54)11-18(2)37(51)57/h12-13,18,20-21,27,61H,6-11,14-17H2,1-5H3,(H,46,55)(H,47,53)(H,48,56)(H,50,59)/t18?,20-,21-,27-,41-/m0/s1.

What are the key properties of N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-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]-2,2-difluoro-3-[[[(2S)-2-[[(2S)-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]methoxy]propanamide?

N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-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]-2,2-difluoro-3-[[[(2S)-2-[[(2S)-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]methoxy]propanamide has a molecular weight of 881.86 g/mol, XLogP of 1.15, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-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]-2,2-difluoro-3-[[[(2S)-2-[[(2S)-2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]methoxy]propanamide is sourced from PubChem (CID 174291964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).