tert-butyl 3-[[(3S,6S,9R,12S,15R,23S)-9-benzyl-15-(9H-fluoren-9-ylmethoxycarbonylamino)-23-methoxycarbonyl-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 — IUPAC name, SMILES, InChIKey & properties

Name: tert-butyl 3-[[(3S,6S,9R,12S,15R,23S)-9-benzyl-15-(9H-fluoren-9-ylmethoxycarbonylamino)-23-methoxycarbonyl-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 Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About tert-butyl 3-[[(3S,6S,9R,12S,15R,23S)-9-benzyl-15-(9H-fluoren-9-ylmethoxycarbonylamino)-23-methoxycarbonyl-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,15R,23S)-9-benzyl-15-(9H-fluoren-9-ylmethoxycarbonylamino)-23-methoxycarbonyl-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 59762596) has the molecular formula C95H105N13O15S and a molecular weight of 1701.03 g/mol. Its IUPAC name is tert-butyl 3-[[(3S,6S,9R,12S,15R,23S)-9-benzyl-15-(9H-fluoren-9-ylmethoxycarbonylamino)-23-methoxycarbonyl-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 Name	tert-butyl 3-[[(3S,6S,9R,12S,15R,23S)-9-benzyl-15-(9H-fluoren-9-ylmethoxycarbonylamino)-23-methoxycarbonyl-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	59762596
Molecular Formula	C95H105N13O15S
Molecular Weight	1701.03 g/mol
Exact Mass	1699.76
IUPAC Name	tert-butyl 3-[[(3S,6S,9R,12S,15R,23S)-9-benzyl-15-(9H-fluoren-9-ylmethoxycarbonylamino)-23-methoxycarbonyl-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](NC(=O)OCC2c3ccccc3-c3ccccc32)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
InChI	InChI=1S/C95H105N13O15S/c1-58-59(2)83(60(3)72-53-94(7,8)122-82(58)72)124(118,119)106-90(96)98-48-30-45-74-84(110)103-77(50-62-54-108(92(117)123-93(4,5)6)80-46-27-26-39-67(62)80)86(112)101-75(89(115)120-9)44-28-29-47-97-81(109)52-79(105-91(116)121-56-73-70-42-24-22-40-68(70)69-41-23-25-43-71(69)73)88(114)104-78(87(113)102-76(85(111)100-74)49-61-31-14-10-15-32-61)51-66-55-107(57-99-66)95(63-33-16-11-17-34-63,64-35-18-12-19-36-64)65-37-20-13-21-38-65/h10-27,31-43,46,54-55,57,73-79H,28-30,44-45,47-53,56H2,1-9H3,(H,97,109)(H,100,111)(H,101,112)(H,102,113)(H,103,110)(H,104,114)(H,105,116)(H3,96,98,106)/t74-,75-,76+,77-,78-,79+/m0/s1
InChIKey	CLHKPVOWBYTTMB-OVDMNEBDSA-N
XLogP	10.61
TPSA	379.56 Å²
H-Bond Donors	10
H-Bond Acceptors	19
Rotatable Bonds	20
Heavy Atoms	124
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1701.03
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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,15R,23S)-9-benzyl-15-(9H-fluoren-9-ylmethoxycarbonylamino)-23-methoxycarbonyl-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,15R,23S)-9-benzyl-15-(9H-fluoren-9-ylmethoxycarbonylamino)-23-methoxycarbonyl-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,15R,23S)-9-benzyl-15-(9H-fluoren-9-ylmethoxycarbonylamino)-23-methoxycarbonyl-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 59762596) is tert-butyl 3-[[(3S,6S,9R,12S,15R,23S)-9-benzyl-15-(9H-fluoren-9-ylmethoxycarbonylamino)-23-methoxycarbonyl-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,15R,23S)-9-benzyl-15-(9H-fluoren-9-ylmethoxycarbonylamino)-23-methoxycarbonyl-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,15R,23S)-9-benzyl-15-(9H-fluoren-9-ylmethoxycarbonylamino)-23-methoxycarbonyl-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](NC(=O)OCC2c3ccccc3-c3ccccc32)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,15R,23S)-9-benzyl-15-(9H-fluoren-9-ylmethoxycarbonylamino)-23-methoxycarbonyl-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 CLHKPVOWBYTTMB-OVDMNEBDSA-N. The full InChI is InChI=1S/C95H105N13O15S/c1-58-59(2)83(60(3)72-53-94(7,8)122-82(58)72)124(118,119)106-90(96)98-48-30-45-74-84(110)103-77(50-62-54-108(92(117)123-93(4,5)6)80-46-27-26-39-67(62)80)86(112)101-75(89(115)120-9)44-28-29-47-97-81(109)52-79(105-91(116)121-56-73-70-42-24-22-40-68(70)69-41-23-25-43-71(69)73)88(114)104-78(87(113)102-76(85(111)100-74)49-61-31-14-10-15-32-61)51-66-55-107(57-99-66)95(63-33-16-11-17-34-63,64-35-18-12-19-36-64)65-37-20-13-21-38-65/h10-27,31-43,46,54-55,57,73-79H,28-30,44-45,47-53,56H2,1-9H3,(H,97,109)(H,100,111)(H,101,112)(H,102,113)(H,103,110)(H,104,114)(H,105,116)(H3,96,98,106)/t74-,75-,76+,77-,78-,79+/m0/s1.

What are the key properties of tert-butyl 3-[[(3S,6S,9R,12S,15R,23S)-9-benzyl-15-(9H-fluoren-9-ylmethoxycarbonylamino)-23-methoxycarbonyl-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?

Where does this data come from?

All data for tert-butyl 3-[[(3S,6S,9R,12S,15R,23S)-9-benzyl-15-(9H-fluoren-9-ylmethoxycarbonylamino)-23-methoxycarbonyl-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 59762596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).