[(10S,23S)-10-ethyl-18-fluoro-19-methyl-23-[(2-methylpropan-2-yl)oxycarbonylamino]-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-10-yl] N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate

C36H42FN5O7 — CID 178153668

About [(10S,23S)-10-ethyl-18-fluoro-19-methyl-23-[(2-methylpropan-2-yl)oxycarbonylamino]-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-10-yl] N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate

[(10S,23S)-10-ethyl-18-fluoro-19-methyl-23-[(2-methylpropan-2-yl)oxycarbonylamino]-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-10-yl] N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate (PubChem CID 178153668) has the molecular formula C36H42FN5O7 and a molecular weight of 675.76 g/mol. Its IUPAC name is [(10S,23S)-10-ethyl-18-fluoro-19-methyl-23-[(2-methylpropan-2-yl)oxycarbonylamino]-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-10-yl] N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: [(10S,23S)-10-ethyl-18-fluoro-19-methyl-23-[(2-methylpropan-2-yl)oxycarbonylamino]-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-10-yl] N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate
• PubChem CID: 178153668
• Molecular Formula: C36H42FN5O7
• Molecular Weight: 675.76 g/mol
• Exact Mass: 675.31
• IUPAC Name: [(10S,23S)-10-ethyl-18-fluoro-19-methyl-23-[(2-methylpropan-2-yl)oxycarbonylamino]-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-10-yl] N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate
• SMILES: CC[C@@]1(OC(=O)N(C)C[C@@H]2CCCN2)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)OC(C)(C)C)CC3
• InChI: InChI=1S/C36H42FN5O7/c1-7-36(49-34(46)41(6)15-19-9-8-12-38-19)23-13-27-30-21(16-42(27)31(43)22(23)17-47-32(36)44)29-25(40-33(45)48-35(3,4)5)11-10-20-18(2)24(37)14-26(39-30)28(20)29/h13-14,19,25,38H,7-12,15-17H2,1-6H3,(H,40,45)/t19-,25-,36-/m0/s1
• InChIKey: NPNACYFNHJUFID-LOQSVSMISA-N
• XLogP: 4.87
• TPSA: 141.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	675.76
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(10S,23S)-10-ethyl-18-fluoro-19-methyl-23-[(2-methylpropan-2-yl)oxycarbonylamino]-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-10-yl] N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate?

The IUPAC name of [(10S,23S)-10-ethyl-18-fluoro-19-methyl-23-[(2-methylpropan-2-yl)oxycarbonylamino]-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-10-yl] N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate (CID 178153668) is [(10S,23S)-10-ethyl-18-fluoro-19-methyl-23-[(2-methylpropan-2-yl)oxycarbonylamino]-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-10-yl] N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate.

What is the SMILES notation for [(10S,23S)-10-ethyl-18-fluoro-19-methyl-23-[(2-methylpropan-2-yl)oxycarbonylamino]-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-10-yl] N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate?

The canonical SMILES for [(10S,23S)-10-ethyl-18-fluoro-19-methyl-23-[(2-methylpropan-2-yl)oxycarbonylamino]-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-10-yl] N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate is CC[C@@]1(OC(=O)N(C)C[C@@H]2CCCN2)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)OC(C)(C)C)CC3.

What is the InChIKey of [(10S,23S)-10-ethyl-18-fluoro-19-methyl-23-[(2-methylpropan-2-yl)oxycarbonylamino]-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-10-yl] N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate?

The InChIKey is NPNACYFNHJUFID-LOQSVSMISA-N. The full InChI is InChI=1S/C36H42FN5O7/c1-7-36(49-34(46)41(6)15-19-9-8-12-38-19)23-13-27-30-21(16-42(27)31(43)22(23)17-47-32(36)44)29-25(40-33(45)48-35(3,4)5)11-10-20-18(2)24(37)14-26(39-30)28(20)29/h13-14,19,25,38H,7-12,15-17H2,1-6H3,(H,40,45)/t19-,25-,36-/m0/s1.

What are the key properties of [(10S,23S)-10-ethyl-18-fluoro-19-methyl-23-[(2-methylpropan-2-yl)oxycarbonylamino]-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-10-yl] N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate?

[(10S,23S)-10-ethyl-18-fluoro-19-methyl-23-[(2-methylpropan-2-yl)oxycarbonylamino]-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-10-yl] N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate has a molecular weight of 675.76 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(10S,23S)-10-ethyl-18-fluoro-19-methyl-23-[(2-methylpropan-2-yl)oxycarbonylamino]-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-10-yl] N-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 178153668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).