tert-butyl N-[2-[[3-amino-1-[(10S)-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-22-yl]-3-oxopropyl]-[2-(oxan-2-yloxy)ethyl]amino]ethyl]carbamate

C41H52FN5O9 — CID 126571589

About tert-butyl N-[2-[[3-amino-1-[(10S)-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-22-yl]-3-oxopropyl]-[2-(oxan-2-yloxy)ethyl]amino]ethyl]carbamate

tert-butyl N-[2-[[3-amino-1-[(10S)-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-22-yl]-3-oxopropyl]-[2-(oxan-2-yloxy)ethyl]amino]ethyl]carbamate (PubChem CID 126571589) has the molecular formula C41H52FN5O9 and a molecular weight of 777.89 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-amino-1-[(10S)-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-22-yl]-3-oxopropyl]-[2-(oxan-2-yloxy)ethyl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[3-amino-1-[(10S)-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-22-yl]-3-oxopropyl]-[2-(oxan-2-yloxy)ethyl]amino]ethyl]carbamate
• PubChem CID: 126571589
• Molecular Formula: C41H52FN5O9
• Molecular Weight: 777.89 g/mol
• Exact Mass: 777.37
• IUPAC Name: tert-butyl N-[2-[[3-amino-1-[(10S)-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-22-yl]-3-oxopropyl]-[2-(oxan-2-yloxy)ethyl]amino]ethyl]carbamate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2CC(C(CC(N)=O)N(CCNC(=O)OC(C)(C)C)CCOC1CCCCO1)C3
• InChI: InChI=1S/C41H52FN5O9/c1-6-41(52)28-17-32-36-26(20-47(32)37(49)27(28)21-55-38(41)50)25-16-23(15-24-22(2)29(42)18-30(45-36)35(24)25)31(19-33(43)48)46(11-10-44-39(51)56-40(3,4)5)12-14-54-34-9-7-8-13-53-34/h17-18,23,31,34,52H,6-16,19-21H2,1-5H3,(H2,43,48)(H,44,51)/t23?,31?,34?,41-/m0/s1
• InChIKey: KBNCWHIPCNJJQD-VTJYFMGBSA-N
• XLogP: 3.86
• TPSA: 184.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.89
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-amino-1-[(10S)-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-22-yl]-3-oxopropyl]-[2-(oxan-2-yloxy)ethyl]amino]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[3-amino-1-[(10S)-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-22-yl]-3-oxopropyl]-[2-(oxan-2-yloxy)ethyl]amino]ethyl]carbamate (CID 126571589) is tert-butyl N-[2-[[3-amino-1-[(10S)-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-22-yl]-3-oxopropyl]-[2-(oxan-2-yloxy)ethyl]amino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[3-amino-1-[(10S)-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-22-yl]-3-oxopropyl]-[2-(oxan-2-yloxy)ethyl]amino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[3-amino-1-[(10S)-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-22-yl]-3-oxopropyl]-[2-(oxan-2-yloxy)ethyl]amino]ethyl]carbamate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2CC(C(CC(N)=O)N(CCNC(=O)OC(C)(C)C)CCOC1CCCCO1)C3.

What is the InChIKey of tert-butyl N-[2-[[3-amino-1-[(10S)-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-22-yl]-3-oxopropyl]-[2-(oxan-2-yloxy)ethyl]amino]ethyl]carbamate?

The InChIKey is KBNCWHIPCNJJQD-VTJYFMGBSA-N. The full InChI is InChI=1S/C41H52FN5O9/c1-6-41(52)28-17-32-36-26(20-47(32)37(49)27(28)21-55-38(41)50)25-16-23(15-24-22(2)29(42)18-30(45-36)35(24)25)31(19-33(43)48)46(11-10-44-39(51)56-40(3,4)5)12-14-54-34-9-7-8-13-53-34/h17-18,23,31,34,52H,6-16,19-21H2,1-5H3,(H2,43,48)(H,44,51)/t23?,31?,34?,41-/m0/s1.

What are the key properties of tert-butyl N-[2-[[3-amino-1-[(10S)-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-22-yl]-3-oxopropyl]-[2-(oxan-2-yloxy)ethyl]amino]ethyl]carbamate?

tert-butyl N-[2-[[3-amino-1-[(10S)-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-22-yl]-3-oxopropyl]-[2-(oxan-2-yloxy)ethyl]amino]ethyl]carbamate has a molecular weight of 777.89 g/mol, XLogP of 3.86, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[3-amino-1-[(10S)-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-22-yl]-3-oxopropyl]-[2-(oxan-2-yloxy)ethyl]amino]ethyl]carbamate is sourced from PubChem (CID 126571589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).