tert-butyl N-[4-[[[(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]carbamoylamino]methyl]phenyl]carbamate

C37H38FN5O7 — CID 176753682

About tert-butyl N-[4-[[[(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]carbamoylamino]methyl]phenyl]carbamate

tert-butyl N-[4-[[[(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]carbamoylamino]methyl]phenyl]carbamate (PubChem CID 176753682) has the molecular formula C37H38FN5O7 and a molecular weight of 683.74 g/mol. Its IUPAC name is tert-butyl N-[4-[[[(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]carbamoylamino]methyl]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[[(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]carbamoylamino]methyl]phenyl]carbamate
• PubChem CID: 176753682
• Molecular Formula: C37H38FN5O7
• Molecular Weight: 683.74 g/mol
• Exact Mass: 683.28
• IUPAC Name: tert-butyl N-[4-[[[(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]carbamoylamino]methyl]phenyl]carbamate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)NCc1ccc(NC(=O)OC(C)(C)C)cc1)CC3
• InChI: InChI=1S/C37H38FN5O7/c1-6-37(48)24-13-28-31-22(16-43(28)32(44)23(24)17-49-33(37)45)30-26(12-11-21-18(2)25(38)14-27(41-31)29(21)30)42-34(46)39-15-19-7-9-20(10-8-19)40-35(47)50-36(3,4)5/h7-10,13-14,26,48H,6,11-12,15-17H2,1-5H3,(H,40,47)(H2,39,42,46)/t26-,37-/m0/s1
• InChIKey: XJHUBHAFHQAPKI-UGOHAPBYSA-N
• XLogP: 5.36
• TPSA: 160.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.74
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[[(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]carbamoylamino]methyl]phenyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[[(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]carbamoylamino]methyl]phenyl]carbamate (CID 176753682) is tert-butyl N-[4-[[[(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]carbamoylamino]methyl]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[[(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]carbamoylamino]methyl]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[[(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]carbamoylamino]methyl]phenyl]carbamate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)NCc1ccc(NC(=O)OC(C)(C)C)cc1)CC3.

What is the InChIKey of tert-butyl N-[4-[[[(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]carbamoylamino]methyl]phenyl]carbamate?

The InChIKey is XJHUBHAFHQAPKI-UGOHAPBYSA-N. The full InChI is InChI=1S/C37H38FN5O7/c1-6-37(48)24-13-28-31-22(16-43(28)32(44)23(24)17-49-33(37)45)30-26(12-11-21-18(2)25(38)14-27(41-31)29(21)30)42-34(46)39-15-19-7-9-20(10-8-19)40-35(47)50-36(3,4)5/h7-10,13-14,26,48H,6,11-12,15-17H2,1-5H3,(H,40,47)(H2,39,42,46)/t26-,37-/m0/s1.

What are the key properties of tert-butyl N-[4-[[[(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]carbamoylamino]methyl]phenyl]carbamate?

tert-butyl N-[4-[[[(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]carbamoylamino]methyl]phenyl]carbamate has a molecular weight of 683.74 g/mol, XLogP of 5.36, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[[(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]carbamoylamino]methyl]phenyl]carbamate is sourced from PubChem (CID 176753682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).