tert-butyl 4-[[2-[[(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]amino]-2-oxoethyl]-[2-(oxan-2-yloxy)ethyl]amino]butanoate

C41H51FN4O9 — CID 160594396

About tert-butyl 4-[[2-[[(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]amino]-2-oxoethyl]-[2-(oxan-2-yloxy)ethyl]amino]butanoate

tert-butyl 4-[[2-[[(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]amino]-2-oxoethyl]-[2-(oxan-2-yloxy)ethyl]amino]butanoate (PubChem CID 160594396) has the molecular formula C41H51FN4O9 and a molecular weight of 762.88 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[(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]amino]-2-oxoethyl]-[2-(oxan-2-yloxy)ethyl]amino]butanoate.

Molecular Properties

• Compound Name: tert-butyl 4-[[2-[[(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]amino]-2-oxoethyl]-[2-(oxan-2-yloxy)ethyl]amino]butanoate
• PubChem CID: 160594396
• Molecular Formula: C41H51FN4O9
• Molecular Weight: 762.88 g/mol
• Exact Mass: 762.36
• IUPAC Name: tert-butyl 4-[[2-[[(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]amino]-2-oxoethyl]-[2-(oxan-2-yloxy)ethyl]amino]butanoate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CN(CCCC(=O)OC(C)(C)C)CCOC1CCCCO1)CC3
• InChI: InChI=1S/C41H51FN4O9/c1-6-41(51)27-18-31-37-25(20-46(31)38(49)26(27)22-54-39(41)50)36-29(13-12-24-23(2)28(42)19-30(44-37)35(24)36)43-32(47)21-45(14-9-10-33(48)55-40(3,4)5)15-17-53-34-11-7-8-16-52-34/h18-19,29,34,51H,6-17,20-22H2,1-5H3,(H,43,47)/t29-,34?,41-/m0/s1
• InChIKey: GCJVJUXFDNTOCC-VFZMLQFGSA-N
• XLogP: 4.60
• TPSA: 158.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.88
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[[(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]amino]-2-oxoethyl]-[2-(oxan-2-yloxy)ethyl]amino]butanoate?

The IUPAC name of tert-butyl 4-[[2-[[(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]amino]-2-oxoethyl]-[2-(oxan-2-yloxy)ethyl]amino]butanoate (CID 160594396) is tert-butyl 4-[[2-[[(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]amino]-2-oxoethyl]-[2-(oxan-2-yloxy)ethyl]amino]butanoate.

What is the SMILES notation for tert-butyl 4-[[2-[[(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]amino]-2-oxoethyl]-[2-(oxan-2-yloxy)ethyl]amino]butanoate?

The canonical SMILES for tert-butyl 4-[[2-[[(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]amino]-2-oxoethyl]-[2-(oxan-2-yloxy)ethyl]amino]butanoate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CN(CCCC(=O)OC(C)(C)C)CCOC1CCCCO1)CC3.

What is the InChIKey of tert-butyl 4-[[2-[[(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]amino]-2-oxoethyl]-[2-(oxan-2-yloxy)ethyl]amino]butanoate?

The InChIKey is GCJVJUXFDNTOCC-VFZMLQFGSA-N. The full InChI is InChI=1S/C41H51FN4O9/c1-6-41(51)27-18-31-37-25(20-46(31)38(49)26(27)22-54-39(41)50)36-29(13-12-24-23(2)28(42)19-30(44-37)35(24)36)43-32(47)21-45(14-9-10-33(48)55-40(3,4)5)15-17-53-34-11-7-8-16-52-34/h18-19,29,34,51H,6-17,20-22H2,1-5H3,(H,43,47)/t29-,34?,41-/m0/s1.

What are the key properties of tert-butyl 4-[[2-[[(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]amino]-2-oxoethyl]-[2-(oxan-2-yloxy)ethyl]amino]butanoate?

tert-butyl 4-[[2-[[(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]amino]-2-oxoethyl]-[2-(oxan-2-yloxy)ethyl]amino]butanoate has a molecular weight of 762.88 g/mol, XLogP of 4.60, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2-[[(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]amino]-2-oxoethyl]-[2-(oxan-2-yloxy)ethyl]amino]butanoate is sourced from PubChem (CID 160594396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).