tert-butyl N-[(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]-N-[2-[[2-[[(2S)-1-[[2-[[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]amino]-4-oxobutyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate

C64H78FN11O15 — CID 118321473

About tert-butyl N-[(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]-N-[2-[[2-[[(2S)-1-[[2-[[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]amino]-4-oxobutyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]-N-[2-[[2-[[(2S)-1-[[2-[[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]amino]-4-oxobutyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate (PubChem CID 118321473) has the molecular formula C64H78FN11O15 and a molecular weight of 1260.39 g/mol. Its IUPAC name is tert-butyl N-[(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]-N-[2-[[2-[[(2S)-1-[[2-[[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]amino]-4-oxobutyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]-N-[2-[[2-[[(2S)-1-[[2-[[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]amino]-4-oxobutyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
• PubChem CID: 118321473
• Molecular Formula: C64H78FN11O15
• Molecular Weight: 1260.39 g/mol
• Exact Mass: 1259.57
• IUPAC Name: tert-butyl N-[(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]-N-[2-[[2-[[(2S)-1-[[2-[[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]amino]-4-oxobutyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CCCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN(C(=O)OC(C)(C)C)C(=O)[C@H](CCCCN)NC(=O)CCCCCN1C(=O)C=CC1=O)CC3
• InChI: InChI=1S/C64H78FN11O15/c1-6-64(89)41-29-47-57-39(33-75(47)59(85)40(41)35-90-61(64)87)56-43(22-21-38-36(2)42(65)30-45(73-57)55(38)56)70-49(78)20-15-26-67-50(79)31-69-58(84)46(28-37-16-9-7-10-17-37)72-51(80)32-68-52(81)34-76(62(88)91-63(3,4)5)60(86)44(18-12-13-25-66)71-48(77)19-11-8-14-27-74-53(82)23-24-54(74)83/h7,9-10,16-17,23-24,29-30,43-44,46,89H,6,8,11-15,18-22,25-28,31-35,66H2,1-5H3,(H,67,79)(H,68,81)(H,69,84)(H,70,78)(H,71,77)(H,72,80)/t43-,44-,46-,64-/m0/s1
• InChIKey: ZGKVZPHWOKUPKK-DXONVIJESA-N
• XLogP: 2.35
• TPSA: 366.03 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 28
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1260.39
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]-N-[2-[[2-[[(2S)-1-[[2-[[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]amino]-4-oxobutyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]-N-[2-[[2-[[(2S)-1-[[2-[[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]amino]-4-oxobutyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate (CID 118321473) is tert-butyl N-[(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]-N-[2-[[2-[[(2S)-1-[[2-[[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]amino]-4-oxobutyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]-N-[2-[[2-[[(2S)-1-[[2-[[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]amino]-4-oxobutyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]-N-[2-[[2-[[(2S)-1-[[2-[[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]amino]-4-oxobutyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CCCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN(C(=O)OC(C)(C)C)C(=O)[C@H](CCCCN)NC(=O)CCCCCN1C(=O)C=CC1=O)CC3.

What is the InChIKey of tert-butyl N-[(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]-N-[2-[[2-[[(2S)-1-[[2-[[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]amino]-4-oxobutyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate?

The InChIKey is ZGKVZPHWOKUPKK-DXONVIJESA-N. The full InChI is InChI=1S/C64H78FN11O15/c1-6-64(89)41-29-47-57-39(33-75(47)59(85)40(41)35-90-61(64)87)56-43(22-21-38-36(2)42(65)30-45(73-57)55(38)56)70-49(78)20-15-26-67-50(79)31-69-58(84)46(28-37-16-9-7-10-17-37)72-51(80)32-68-52(81)34-76(62(88)91-63(3,4)5)60(86)44(18-12-13-25-66)71-48(77)19-11-8-14-27-74-53(82)23-24-54(74)83/h7,9-10,16-17,23-24,29-30,43-44,46,89H,6,8,11-15,18-22,25-28,31-35,66H2,1-5H3,(H,67,79)(H,68,81)(H,69,84)(H,70,78)(H,71,77)(H,72,80)/t43-,44-,46-,64-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]-N-[2-[[2-[[(2S)-1-[[2-[[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]amino]-4-oxobutyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate?

tert-butyl N-[(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]-N-[2-[[2-[[(2S)-1-[[2-[[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]amino]-4-oxobutyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate has a molecular weight of 1260.39 g/mol, XLogP of 2.35, 28 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoyl]-N-[2-[[2-[[(2S)-1-[[2-[[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]amino]-4-oxobutyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 118321473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).