[(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] 2-(piperazin-1-yloxycarbonylamino)ethyl carbonate

C37H43FN6O10 — CID 178156239

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] 2-(piperazin-1-yloxycarbonylamino)ethyl carbonate

[(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] 2-(piperazin-1-yloxycarbonylamino)ethyl carbonate (PubChem CID 178156239) has the molecular formula C37H43FN6O10 and a molecular weight of 750.78 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] 2-(piperazin-1-yloxycarbonylamino)ethyl carbonate.

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] 2-(piperazin-1-yloxycarbonylamino)ethyl carbonate
• PubChem CID: 178156239
• Molecular Formula: C37H43FN6O10
• Molecular Weight: 750.78 g/mol
• Exact Mass: 750.30
• 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] 2-(piperazin-1-yloxycarbonylamino)ethyl carbonate
• SMILES: CC[C@@]1(OC(=O)OCCNC(=O)ON2CCNCC2)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)OC(C)(C)C)CC3
• InChI: InChI=1S/C37H43FN6O10/c1-6-37(53-35(49)50-14-11-40-33(47)54-43-12-9-39-10-13-43)23-15-27-30-21(17-44(27)31(45)22(23)18-51-32(37)46)29-25(42-34(48)52-36(3,4)5)8-7-20-19(2)24(38)16-26(41-30)28(20)29/h15-16,25,39H,6-14,17-18H2,1-5H3,(H,40,47)(H,42,48)/t25-,37-/m0/s1
• InChIKey: MUMRIAZUNWEFEH-RSUXDYMJSA-N
• XLogP: 3.75
• TPSA: 188.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.78
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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] 2-(piperazin-1-yloxycarbonylamino)ethyl carbonate?

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] 2-(piperazin-1-yloxycarbonylamino)ethyl carbonate (CID 178156239) 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] 2-(piperazin-1-yloxycarbonylamino)ethyl carbonate.

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] 2-(piperazin-1-yloxycarbonylamino)ethyl carbonate?

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] 2-(piperazin-1-yloxycarbonylamino)ethyl carbonate is CC[C@@]1(OC(=O)OCCNC(=O)ON2CCNCC2)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] 2-(piperazin-1-yloxycarbonylamino)ethyl carbonate?

The InChIKey is MUMRIAZUNWEFEH-RSUXDYMJSA-N. The full InChI is InChI=1S/C37H43FN6O10/c1-6-37(53-35(49)50-14-11-40-33(47)54-43-12-9-39-10-13-43)23-15-27-30-21(17-44(27)31(45)22(23)18-51-32(37)46)29-25(42-34(48)52-36(3,4)5)8-7-20-19(2)24(38)16-26(41-30)28(20)29/h15-16,25,39H,6-14,17-18H2,1-5H3,(H,40,47)(H,42,48)/t25-,37-/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] 2-(piperazin-1-yloxycarbonylamino)ethyl carbonate?

[(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] 2-(piperazin-1-yloxycarbonylamino)ethyl carbonate has a molecular weight of 750.78 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 14 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] 2-(piperazin-1-yloxycarbonylamino)ethyl carbonate is sourced from PubChem (CID 178156239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).