tert-butyl 3-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-23-methoxycarbonyl-15-methyl-2,5,8,11,14,17-hexaoxo-6-[3-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]propyl]-12-[(1-tritylimidazol-4-yl)methyl]-1,4,7,10,13,18-hexazacyclotricos-3-yl]methyl]indole-1-carboxylate

C81H96N12O13S — CID 59762594

IUPACtert-butyl 3-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-23-methoxycarbonyl-15-methyl-2,5,8,11,14,17-hexaoxo-6-[3-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]propyl]-12-[(1-tritylimidazol-4-yl)methyl]-1,4,7,10,13,18-hexazacyclotricos-3-yl]methyl]indole-1-carboxylate
SMILES[H]/N=C(/NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)NC(=O)[C@@H](C)CC(=O)NCCCC[C@@H](C(=O)OC)NC(=O)[C@H](Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)NC1=O)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2
InChIInChI=1S/C81H96N12O13S/c1-50-42-68(94)83-40-26-25-37-63(76(100)104-10)87-74(98)65(44-55-47-93(78(101)106-79(5,6)7)67-39-24-23-36-60(55)67)90-72(96)62(38-27-41-84-77(82)91-107(102,103)70-52(3)51(2)69-61(53(70)4)46-80(8,9)105-69)86-73(97)64(43-54-28-15-11-16-29-54)89-75(99)66(88-71(50)95)45-59-48-92(49-85-59)81(56-30-17-12-18-31-56,57-32-19-13-20-33-57)58-34-21-14-22-35-58/h11-24,28-36,39,47-50,62-66H,25-27,37-38,40-46H2,1-10H3,(H,83,94)(H,86,97)(H,87,98)(H,88,95)(H,89,99)(H,90,96)(H3,82,84,91)/t50-,62-,63-,64+,65-,66-/m0/s1
InChIKeyUJWFEQKUQSCJQP-GRFPFJOHSA-N
MW1477.80 g/mol
LogP8.33
Rot. Bonds17

About tert-butyl 3-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-23-methoxycarbonyl-15-methyl-2,5,8,11,14,17-hexaoxo-6-[3-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]propyl]-12-[(1-tritylimidazol-4-yl)methyl]-1,4,7,10,13,18-hexazacyclotricos-3-yl]methyl]indole-1-carboxylate

tert-butyl 3-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-23-methoxycarbonyl-15-methyl-2,5,8,11,14,17-hexaoxo-6-[3-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]propyl]-12-[(1-tritylimidazol-4-yl)methyl]-1,4,7,10,13,18-hexazacyclotricos-3-yl]methyl]indole-1-carboxylate (PubChem CID 59762594) has the molecular formula C81H96N12O13S and a molecular weight of 1477.80 g/mol. Its IUPAC name is tert-butyl 3-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-23-methoxycarbonyl-15-methyl-2,5,8,11,14,17-hexaoxo-6-[3-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]propyl]-12-[(1-tritylimidazol-4-yl)methyl]-1,4,7,10,13,18-hexazacyclotricos-3-yl]methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-23-methoxycarbonyl-15-methyl-2,5,8,11,14,17-hexaoxo-6-[3-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]propyl]-12-[(1-tritylimidazol-4-yl)methyl]-1,4,7,10,13,18-hexazacyclotricos-3-yl]methyl]indole-1-carboxylate
PubChem CID59762594
Molecular FormulaC81H96N12O13S
Molecular Weight1477.80 g/mol
Exact Mass1476.69
IUPAC Nametert-butyl 3-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-23-methoxycarbonyl-15-methyl-2,5,8,11,14,17-hexaoxo-6-[3-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]propyl]-12-[(1-tritylimidazol-4-yl)methyl]-1,4,7,10,13,18-hexazacyclotricos-3-yl]methyl]indole-1-carboxylate
SMILES[H]/N=C(/NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)NC(=O)[C@@H](C)CC(=O)NCCCC[C@@H](C(=O)OC)NC(=O)[C@H](Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)NC1=O)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2
InChIInChI=1S/C81H96N12O13S/c1-50-42-68(94)83-40-26-25-37-63(76(100)104-10)87-74(98)65(44-55-47-93(78(101)106-79(5,6)7)67-39-24-23-36-60(55)67)90-72(96)62(38-27-41-84-77(82)91-107(102,103)70-52(3)51(2)69-61(53(70)4)46-80(8,9)105-69)86-73(97)64(43-54-28-15-11-16-29-54)89-75(99)66(88-71(50)95)45-59-48-92(49-85-59)81(56-30-17-12-18-31-56,57-32-19-13-20-33-57)58-34-21-14-22-35-58/h11-24,28-36,39,47-50,62-66H,25-27,37-38,40-46H2,1-10H3,(H,83,94)(H,86,97)(H,87,98)(H,88,95)(H,89,99)(H,90,96)(H3,82,84,91)/t50-,62-,63-,64+,65-,66-/m0/s1
InChIKeyUJWFEQKUQSCJQP-GRFPFJOHSA-N
XLogP8.33
TPSA341.23 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001477.80
LogP ≤ 58.33
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze tert-butyl 3-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-23-methoxycarbonyl-15-methyl-2,5,8,11,14,17-hexaoxo-6-[3-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]propyl]-12-[(1-tritylimidazol-4-yl)methyl]-1,4,7,10,13,18-hexazacyclotricos-3-yl]methyl]indole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-23-methoxycarbonyl-15-methyl-2,5,8,11,14,17-hexaoxo-6-[3-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]propyl]-12-[(1-tritylimidazol-4-yl)methyl]-1,4,7,10,13,18-hexazacyclotricos-3-yl]methyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-23-methoxycarbonyl-15-methyl-2,5,8,11,14,17-hexaoxo-6-[3-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]propyl]-12-[(1-tritylimidazol-4-yl)methyl]-1,4,7,10,13,18-hexazacyclotricos-3-yl]methyl]indole-1-carboxylate (CID 59762594) is tert-butyl 3-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-23-methoxycarbonyl-15-methyl-2,5,8,11,14,17-hexaoxo-6-[3-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]propyl]-12-[(1-tritylimidazol-4-yl)methyl]-1,4,7,10,13,18-hexazacyclotricos-3-yl]methyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-23-methoxycarbonyl-15-methyl-2,5,8,11,14,17-hexaoxo-6-[3-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]propyl]-12-[(1-tritylimidazol-4-yl)methyl]-1,4,7,10,13,18-hexazacyclotricos-3-yl]methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-23-methoxycarbonyl-15-methyl-2,5,8,11,14,17-hexaoxo-6-[3-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]propyl]-12-[(1-tritylimidazol-4-yl)methyl]-1,4,7,10,13,18-hexazacyclotricos-3-yl]methyl]indole-1-carboxylate is [H]/N=C(/NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)NC(=O)[C@@H](C)CC(=O)NCCCC[C@@H](C(=O)OC)NC(=O)[C@H](Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)NC1=O)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2.
What is the InChIKey of tert-butyl 3-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-23-methoxycarbonyl-15-methyl-2,5,8,11,14,17-hexaoxo-6-[3-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]propyl]-12-[(1-tritylimidazol-4-yl)methyl]-1,4,7,10,13,18-hexazacyclotricos-3-yl]methyl]indole-1-carboxylate?
The InChIKey is UJWFEQKUQSCJQP-GRFPFJOHSA-N. The full InChI is InChI=1S/C81H96N12O13S/c1-50-42-68(94)83-40-26-25-37-63(76(100)104-10)87-74(98)65(44-55-47-93(78(101)106-79(5,6)7)67-39-24-23-36-60(55)67)90-72(96)62(38-27-41-84-77(82)91-107(102,103)70-52(3)51(2)69-61(53(70)4)46-80(8,9)105-69)86-73(97)64(43-54-28-15-11-16-29-54)89-75(99)66(88-71(50)95)45-59-48-92(49-85-59)81(56-30-17-12-18-31-56,57-32-19-13-20-33-57)58-34-21-14-22-35-58/h11-24,28-36,39,47-50,62-66H,25-27,37-38,40-46H2,1-10H3,(H,83,94)(H,86,97)(H,87,98)(H,88,95)(H,89,99)(H,90,96)(H3,82,84,91)/t50-,62-,63-,64+,65-,66-/m0/s1.
What are the key properties of tert-butyl 3-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-23-methoxycarbonyl-15-methyl-2,5,8,11,14,17-hexaoxo-6-[3-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]propyl]-12-[(1-tritylimidazol-4-yl)methyl]-1,4,7,10,13,18-hexazacyclotricos-3-yl]methyl]indole-1-carboxylate?
tert-butyl 3-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-23-methoxycarbonyl-15-methyl-2,5,8,11,14,17-hexaoxo-6-[3-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]propyl]-12-[(1-tritylimidazol-4-yl)methyl]-1,4,7,10,13,18-hexazacyclotricos-3-yl]methyl]indole-1-carboxylate has a molecular weight of 1477.80 g/mol, XLogP of 8.33, 17 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(3S,6S,9R,12S,15S,23S)-9-benzyl-23-methoxycarbonyl-15-methyl-2,5,8,11,14,17-hexaoxo-6-[3-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]propyl]-12-[(1-tritylimidazol-4-yl)methyl]-1,4,7,10,13,18-hexazacyclotricos-3-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 59762594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).