7-[[(2S,5S,8S,14S,39S,42S,50E,54S)-34-fluoro-5-[(1R)-1-hydroxyethyl]-8-[(4-methoxyphenyl)methyl]-14-methyl-42-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6,9,15,41,57-hexaoxo-53-oxa-1,4,7,10,16,25,26,27,30,40-decazanonacyclo[37.17.1.119,23.125,28.130,37.144,48.02,54.010,14.031,36]henhexaconta-19(61),20,22,26,28(60),31(36),32,34,37(59),44,46,48(58),50-tridecaen-22-yl]methylamino]-7-oxoheptanoic acid

C74H91FN12O14 — CID 168721469

IUPAC7-[[(2S,5S,8S,14S,39S,42S,50E,54S)-34-fluoro-5-[(1R)-1-hydroxyethyl]-8-[(4-methoxyphenyl)methyl]-14-methyl-42-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6,9,15,41,57-hexaoxo-53-oxa-1,4,7,10,16,25,26,27,30,40-decazanonacyclo[37.17.1.119,23.125,28.130,37.144,48.02,54.010,14.031,36]henhexaconta-19(61),20,22,26,28(60),31(36),32,34,37(59),44,46,48(58),50-tridecaen-22-yl]methylamino]-7-oxoheptanoic acid
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3[C@@H]4CCN3C(=O)[C@H](Cc3cn(c5ccc(F)cc35)Cc3cn(nn3)Cc3cc(ccc3CNC(=O)CCCCCC(=O)O)CCNC(=O)[C@]3(C)CCCN3C2=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc2cccc(c2)C/C=C\CO4)cc1
InChIInChI=1S/C74H91FN12O14/c1-45(88)64-67(93)79-58(36-47-20-24-55(99-6)25-21-47)70(96)87-31-13-29-74(87,5)71(97)76-30-27-48-19-22-50(40-77-62(89)17-8-7-9-18-63(90)91)51(35-48)42-85-44-54(82-83-85)43-84-41-52(56-39-53(75)23-26-60(56)84)38-59-69(95)86-32-28-61(65(86)68(94)81-64)100-33-11-10-14-46-15-12-16-49(34-46)37-57(66(92)78-59)80-72(98)101-73(2,3)4/h10-12,15-16,19-26,34-35,39,41,44-45,57-59,61,64-65,88H,7-9,13-14,17-18,27-33,36-38,40,42-43H2,1-6H3,(H,76,97)(H,77,89)(H,78,92)(H,79,93)(H,80,98)(H,81,94)(H,90,91)/b11-10-/t45-,57+,58+,59+,61+,64+,65+,74+/m1/s1
InChIKeyTUVLHFQSFVZKDC-CUINRCKFSA-N
MW1391.61 g/mol
LogP5.04
Rot. Bonds13

About 7-[[(2S,5S,8S,14S,39S,42S,50E,54S)-34-fluoro-5-[(1R)-1-hydroxyethyl]-8-[(4-methoxyphenyl)methyl]-14-methyl-42-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6,9,15,41,57-hexaoxo-53-oxa-1,4,7,10,16,25,26,27,30,40-decazanonacyclo[37.17.1.119,23.125,28.130,37.144,48.02,54.010,14.031,36]henhexaconta-19(61),20,22,26,28(60),31(36),32,34,37(59),44,46,48(58),50-tridecaen-22-yl]methylamino]-7-oxoheptanoic acid

7-[[(2S,5S,8S,14S,39S,42S,50E,54S)-34-fluoro-5-[(1R)-1-hydroxyethyl]-8-[(4-methoxyphenyl)methyl]-14-methyl-42-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6,9,15,41,57-hexaoxo-53-oxa-1,4,7,10,16,25,26,27,30,40-decazanonacyclo[37.17.1.119,23.125,28.130,37.144,48.02,54.010,14.031,36]henhexaconta-19(61),20,22,26,28(60),31(36),32,34,37(59),44,46,48(58),50-tridecaen-22-yl]methylamino]-7-oxoheptanoic acid (PubChem CID 168721469) has the molecular formula C74H91FN12O14 and a molecular weight of 1391.61 g/mol. Its IUPAC name is 7-[[(2S,5S,8S,14S,39S,42S,50E,54S)-34-fluoro-5-[(1R)-1-hydroxyethyl]-8-[(4-methoxyphenyl)methyl]-14-methyl-42-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6,9,15,41,57-hexaoxo-53-oxa-1,4,7,10,16,25,26,27,30,40-decazanonacyclo[37.17.1.119,23.125,28.130,37.144,48.02,54.010,14.031,36]henhexaconta-19(61),20,22,26,28(60),31(36),32,34,37(59),44,46,48(58),50-tridecaen-22-yl]methylamino]-7-oxoheptanoic acid.

Molecular Properties

Compound Name7-[[(2S,5S,8S,14S,39S,42S,50E,54S)-34-fluoro-5-[(1R)-1-hydroxyethyl]-8-[(4-methoxyphenyl)methyl]-14-methyl-42-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6,9,15,41,57-hexaoxo-53-oxa-1,4,7,10,16,25,26,27,30,40-decazanonacyclo[37.17.1.119,23.125,28.130,37.144,48.02,54.010,14.031,36]henhexaconta-19(61),20,22,26,28(60),31(36),32,34,37(59),44,46,48(58),50-tridecaen-22-yl]methylamino]-7-oxoheptanoic acid
PubChem CID168721469
Molecular FormulaC74H91FN12O14
Molecular Weight1391.61 g/mol
Exact Mass1390.68
IUPAC Name7-[[(2S,5S,8S,14S,39S,42S,50E,54S)-34-fluoro-5-[(1R)-1-hydroxyethyl]-8-[(4-methoxyphenyl)methyl]-14-methyl-42-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6,9,15,41,57-hexaoxo-53-oxa-1,4,7,10,16,25,26,27,30,40-decazanonacyclo[37.17.1.119,23.125,28.130,37.144,48.02,54.010,14.031,36]henhexaconta-19(61),20,22,26,28(60),31(36),32,34,37(59),44,46,48(58),50-tridecaen-22-yl]methylamino]-7-oxoheptanoic acid
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3[C@@H]4CCN3C(=O)[C@H](Cc3cn(c5ccc(F)cc35)Cc3cn(nn3)Cc3cc(ccc3CNC(=O)CCCCCC(=O)O)CCNC(=O)[C@]3(C)CCCN3C2=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc2cccc(c2)C/C=C\CO4)cc1
InChIInChI=1S/C74H91FN12O14/c1-45(88)64-67(93)79-58(36-47-20-24-55(99-6)25-21-47)70(96)87-31-13-29-74(87,5)71(97)76-30-27-48-19-22-50(40-77-62(89)17-8-7-9-18-63(90)91)51(35-48)42-85-44-54(82-83-85)43-84-41-52(56-39-53(75)23-26-60(56)84)38-59-69(95)86-32-28-61(65(86)68(94)81-64)100-33-11-10-14-46-15-12-16-49(34-46)37-57(66(92)78-59)80-72(98)101-73(2,3)4/h10-12,15-16,19-26,34-35,39,41,44-45,57-59,61,64-65,88H,7-9,13-14,17-18,27-33,36-38,40,42-43H2,1-6H3,(H,76,97)(H,77,89)(H,78,92)(H,79,93)(H,80,98)(H,81,94)(H,90,91)/b11-10-/t45-,57+,58+,59+,61+,64+,65+,74+/m1/s1
InChIKeyTUVLHFQSFVZKDC-CUINRCKFSA-N
XLogP5.04
TPSA336.08 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001391.61
LogP ≤ 55.04
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 7-[[(2S,5S,8S,14S,39S,42S,50E,54S)-34-fluoro-5-[(1R)-1-hydroxyethyl]-8-[(4-methoxyphenyl)methyl]-14-methyl-42-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6,9,15,41,57-hexaoxo-53-oxa-1,4,7,10,16,25,26,27,30,40-decazanonacyclo[37.17.1.119,23.125,28.130,37.144,48.02,54.010,14.031,36]henhexaconta-19(61),20,22,26,28(60),31(36),32,34,37(59),44,46,48(58),50-tridecaen-22-yl]methylamino]-7-oxoheptanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[(2S,5S,8S,14S,39S,42S,50E,54S)-34-fluoro-5-[(1R)-1-hydroxyethyl]-8-[(4-methoxyphenyl)methyl]-14-methyl-42-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6,9,15,41,57-hexaoxo-53-oxa-1,4,7,10,16,25,26,27,30,40-decazanonacyclo[37.17.1.119,23.125,28.130,37.144,48.02,54.010,14.031,36]henhexaconta-19(61),20,22,26,28(60),31(36),32,34,37(59),44,46,48(58),50-tridecaen-22-yl]methylamino]-7-oxoheptanoic acid?
The IUPAC name of 7-[[(2S,5S,8S,14S,39S,42S,50E,54S)-34-fluoro-5-[(1R)-1-hydroxyethyl]-8-[(4-methoxyphenyl)methyl]-14-methyl-42-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6,9,15,41,57-hexaoxo-53-oxa-1,4,7,10,16,25,26,27,30,40-decazanonacyclo[37.17.1.119,23.125,28.130,37.144,48.02,54.010,14.031,36]henhexaconta-19(61),20,22,26,28(60),31(36),32,34,37(59),44,46,48(58),50-tridecaen-22-yl]methylamino]-7-oxoheptanoic acid (CID 168721469) is 7-[[(2S,5S,8S,14S,39S,42S,50E,54S)-34-fluoro-5-[(1R)-1-hydroxyethyl]-8-[(4-methoxyphenyl)methyl]-14-methyl-42-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6,9,15,41,57-hexaoxo-53-oxa-1,4,7,10,16,25,26,27,30,40-decazanonacyclo[37.17.1.119,23.125,28.130,37.144,48.02,54.010,14.031,36]henhexaconta-19(61),20,22,26,28(60),31(36),32,34,37(59),44,46,48(58),50-tridecaen-22-yl]methylamino]-7-oxoheptanoic acid.
What is the SMILES notation for 7-[[(2S,5S,8S,14S,39S,42S,50E,54S)-34-fluoro-5-[(1R)-1-hydroxyethyl]-8-[(4-methoxyphenyl)methyl]-14-methyl-42-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6,9,15,41,57-hexaoxo-53-oxa-1,4,7,10,16,25,26,27,30,40-decazanonacyclo[37.17.1.119,23.125,28.130,37.144,48.02,54.010,14.031,36]henhexaconta-19(61),20,22,26,28(60),31(36),32,34,37(59),44,46,48(58),50-tridecaen-22-yl]methylamino]-7-oxoheptanoic acid?
The canonical SMILES for 7-[[(2S,5S,8S,14S,39S,42S,50E,54S)-34-fluoro-5-[(1R)-1-hydroxyethyl]-8-[(4-methoxyphenyl)methyl]-14-methyl-42-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6,9,15,41,57-hexaoxo-53-oxa-1,4,7,10,16,25,26,27,30,40-decazanonacyclo[37.17.1.119,23.125,28.130,37.144,48.02,54.010,14.031,36]henhexaconta-19(61),20,22,26,28(60),31(36),32,34,37(59),44,46,48(58),50-tridecaen-22-yl]methylamino]-7-oxoheptanoic acid is COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3[C@@H]4CCN3C(=O)[C@H](Cc3cn(c5ccc(F)cc35)Cc3cn(nn3)Cc3cc(ccc3CNC(=O)CCCCCC(=O)O)CCNC(=O)[C@]3(C)CCCN3C2=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc2cccc(c2)C/C=C\CO4)cc1.
What is the InChIKey of 7-[[(2S,5S,8S,14S,39S,42S,50E,54S)-34-fluoro-5-[(1R)-1-hydroxyethyl]-8-[(4-methoxyphenyl)methyl]-14-methyl-42-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6,9,15,41,57-hexaoxo-53-oxa-1,4,7,10,16,25,26,27,30,40-decazanonacyclo[37.17.1.119,23.125,28.130,37.144,48.02,54.010,14.031,36]henhexaconta-19(61),20,22,26,28(60),31(36),32,34,37(59),44,46,48(58),50-tridecaen-22-yl]methylamino]-7-oxoheptanoic acid?
The InChIKey is TUVLHFQSFVZKDC-CUINRCKFSA-N. The full InChI is InChI=1S/C74H91FN12O14/c1-45(88)64-67(93)79-58(36-47-20-24-55(99-6)25-21-47)70(96)87-31-13-29-74(87,5)71(97)76-30-27-48-19-22-50(40-77-62(89)17-8-7-9-18-63(90)91)51(35-48)42-85-44-54(82-83-85)43-84-41-52(56-39-53(75)23-26-60(56)84)38-59-69(95)86-32-28-61(65(86)68(94)81-64)100-33-11-10-14-46-15-12-16-49(34-46)37-57(66(92)78-59)80-72(98)101-73(2,3)4/h10-12,15-16,19-26,34-35,39,41,44-45,57-59,61,64-65,88H,7-9,13-14,17-18,27-33,36-38,40,42-43H2,1-6H3,(H,76,97)(H,77,89)(H,78,92)(H,79,93)(H,80,98)(H,81,94)(H,90,91)/b11-10-/t45-,57+,58+,59+,61+,64+,65+,74+/m1/s1.
What are the key properties of 7-[[(2S,5S,8S,14S,39S,42S,50E,54S)-34-fluoro-5-[(1R)-1-hydroxyethyl]-8-[(4-methoxyphenyl)methyl]-14-methyl-42-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6,9,15,41,57-hexaoxo-53-oxa-1,4,7,10,16,25,26,27,30,40-decazanonacyclo[37.17.1.119,23.125,28.130,37.144,48.02,54.010,14.031,36]henhexaconta-19(61),20,22,26,28(60),31(36),32,34,37(59),44,46,48(58),50-tridecaen-22-yl]methylamino]-7-oxoheptanoic acid?
7-[[(2S,5S,8S,14S,39S,42S,50E,54S)-34-fluoro-5-[(1R)-1-hydroxyethyl]-8-[(4-methoxyphenyl)methyl]-14-methyl-42-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6,9,15,41,57-hexaoxo-53-oxa-1,4,7,10,16,25,26,27,30,40-decazanonacyclo[37.17.1.119,23.125,28.130,37.144,48.02,54.010,14.031,36]henhexaconta-19(61),20,22,26,28(60),31(36),32,34,37(59),44,46,48(58),50-tridecaen-22-yl]methylamino]-7-oxoheptanoic acid has a molecular weight of 1391.61 g/mol, XLogP of 5.04, 13 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(2S,5S,8S,14S,39S,42S,50E,54S)-34-fluoro-5-[(1R)-1-hydroxyethyl]-8-[(4-methoxyphenyl)methyl]-14-methyl-42-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6,9,15,41,57-hexaoxo-53-oxa-1,4,7,10,16,25,26,27,30,40-decazanonacyclo[37.17.1.119,23.125,28.130,37.144,48.02,54.010,14.031,36]henhexaconta-19(61),20,22,26,28(60),31(36),32,34,37(59),44,46,48(58),50-tridecaen-22-yl]methylamino]-7-oxoheptanoic acid is sourced from PubChem (CID 168721469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).