tert-butyl 4-[[(4R)-4-benzyl-5-[[5-[[(4R)-4-benzyl-5-[[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]amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-4-oxobutanoate

C63H70FN7O14 — CID 158713191

About tert-butyl 4-[[(4R)-4-benzyl-5-[[5-[[(4R)-4-benzyl-5-[[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]amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-4-oxobutanoate

tert-butyl 4-[[(4R)-4-benzyl-5-[[5-[[(4R)-4-benzyl-5-[[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]amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-4-oxobutanoate (PubChem CID 158713191) has the molecular formula C63H70FN7O14 and a molecular weight of 1168.29 g/mol. Its IUPAC name is tert-butyl 4-[[(4R)-4-benzyl-5-[[5-[[(4R)-4-benzyl-5-[[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]amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: tert-butyl 4-[[(4R)-4-benzyl-5-[[5-[[(4R)-4-benzyl-5-[[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]amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-4-oxobutanoate
• PubChem CID: 158713191
• Molecular Formula: C63H70FN7O14
• Molecular Weight: 1168.29 g/mol
• Exact Mass: 1167.50
• IUPAC Name: tert-butyl 4-[[(4R)-4-benzyl-5-[[5-[[(4R)-4-benzyl-5-[[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]amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-4-oxobutanoate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CNC(=O)[C@@H](CC(=O)CNC(=O)CCC(=O)CNC(=O)C(CC(=O)CNC(=O)CCC(=O)OC(C)(C)C)Cc1ccccc1)Cc1ccccc1)CC3
• InChI: InChI=1S/C63H70FN7O14/c1-6-63(83)46-27-50-57-44(33-71(50)60(81)45(46)34-84-61(63)82)56-48(19-18-43-35(2)47(64)28-49(70-57)55(43)56)69-53(77)32-68-59(80)39(24-37-15-11-8-12-16-37)26-42(74)30-65-51(75)20-17-40(72)29-67-58(79)38(23-36-13-9-7-10-14-36)25-41(73)31-66-52(76)21-22-54(78)85-62(3,4)5/h7-16,27-28,38-39,48,83H,6,17-26,29-34H2,1-5H3,(H,65,75)(H,66,76)(H,67,79)(H,68,80)(H,69,77)/t38?,39-,48+,63+/m1/s1
• InChIKey: JMMRRKFIWDVBIF-LZGYIGABSA-N
• XLogP: 4.20
• TPSA: 304.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1168.29
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(4R)-4-benzyl-5-[[5-[[(4R)-4-benzyl-5-[[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]amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-4-oxobutanoate?

The IUPAC name of tert-butyl 4-[[(4R)-4-benzyl-5-[[5-[[(4R)-4-benzyl-5-[[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]amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-4-oxobutanoate (CID 158713191) is tert-butyl 4-[[(4R)-4-benzyl-5-[[5-[[(4R)-4-benzyl-5-[[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]amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-4-oxobutanoate.

What is the SMILES notation for tert-butyl 4-[[(4R)-4-benzyl-5-[[5-[[(4R)-4-benzyl-5-[[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]amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-4-oxobutanoate?

The canonical SMILES for tert-butyl 4-[[(4R)-4-benzyl-5-[[5-[[(4R)-4-benzyl-5-[[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]amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-4-oxobutanoate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CNC(=O)[C@@H](CC(=O)CNC(=O)CCC(=O)CNC(=O)C(CC(=O)CNC(=O)CCC(=O)OC(C)(C)C)Cc1ccccc1)Cc1ccccc1)CC3.

What is the InChIKey of tert-butyl 4-[[(4R)-4-benzyl-5-[[5-[[(4R)-4-benzyl-5-[[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]amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-4-oxobutanoate?

The InChIKey is JMMRRKFIWDVBIF-LZGYIGABSA-N. The full InChI is InChI=1S/C63H70FN7O14/c1-6-63(83)46-27-50-57-44(33-71(50)60(81)45(46)34-84-61(63)82)56-48(19-18-43-35(2)47(64)28-49(70-57)55(43)56)69-53(77)32-68-59(80)39(24-37-15-11-8-12-16-37)26-42(74)30-65-51(75)20-17-40(72)29-67-58(79)38(23-36-13-9-7-10-14-36)25-41(73)31-66-52(76)21-22-54(78)85-62(3,4)5/h7-16,27-28,38-39,48,83H,6,17-26,29-34H2,1-5H3,(H,65,75)(H,66,76)(H,67,79)(H,68,80)(H,69,77)/t38?,39-,48+,63+/m1/s1.

What are the key properties of tert-butyl 4-[[(4R)-4-benzyl-5-[[5-[[(4R)-4-benzyl-5-[[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]amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-4-oxobutanoate?

tert-butyl 4-[[(4R)-4-benzyl-5-[[5-[[(4R)-4-benzyl-5-[[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]amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-4-oxobutanoate has a molecular weight of 1168.29 g/mol, XLogP of 4.20, 26 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[(4R)-4-benzyl-5-[[5-[[(4R)-4-benzyl-5-[[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]amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-2,5-dioxopentyl]amino]-4-oxobutanoate is sourced from PubChem (CID 158713191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).