tert-butyl N-[6-[2-[[(2S)-2-[2-aminoethyl(3-tritylsulfanylpropanoyl)amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]ethyl-[(2S)-1-[2-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoyl-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(tritylamino)hexan-2-yl]amino]ethylamino]-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]-6-oxohexyl]carbamate

C129H165N17O17S2 — CID 134814627

IUPACtert-butyl N-[6-[2-[[(2S)-2-[2-aminoethyl(3-tritylsulfanylpropanoyl)amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]ethyl-[(2S)-1-[2-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoyl-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(tritylamino)hexan-2-yl]amino]ethylamino]-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]-6-oxohexyl]carbamate
SMILES[H]/N=C(\NCCC[C@@H](C(=O)NCCN(C(=O)CCCCCNC(=O)OC(C)(C)C)[C@@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)NCCN(C(=O)CCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)N(CCN)C(=O)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2
InChIInChI=1S/C129H165N17O17S2/c1-91-92(2)112(93(3)104-88-126(16,17)159-111(91)104)165(157,158)142-116(131)134-80-52-72-105(144(83-76-130)110(149)75-86-164-129(100-65-40-24-41-66-100,101-67-42-25-43-68-101)102-69-44-26-45-70-102)113(150)132-82-85-146(109(148)73-46-27-49-78-136-118(153)160-122(4,5)6)107(87-103-89-143(90-138-103)128(97-59-34-21-35-60-97,98-61-36-22-37-62-98)99-63-38-23-39-64-99)114(151)133-81-84-145(108(147)74-48-51-77-135-117(139-120(155)162-124(10,11)12)140-121(156)163-125(13,14)15)106(71-47-50-79-137-119(154)161-123(7,8)9)115(152)141-127(94-53-28-18-29-54-94,95-55-30-19-31-56-95)96-57-32-20-33-58-96/h18-26,28-45,53-70,89-90,105-107H,27,46-52,71-88,130H2,1-17H3,(H,132,150)(H,133,151)(H,136,153)(H,137,154)(H,141,152)(H3,131,134,142)(H2,135,139,140,155,156)/t105-,106-,107-/m0/s1
InChIKeyQABOBAOWGBYCFC-HXXKEGNUSA-N
MW2289.97 g/mol
LogP19.55
Rot. Bonds53

About tert-butyl N-[6-[2-[[(2S)-2-[2-aminoethyl(3-tritylsulfanylpropanoyl)amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]ethyl-[(2S)-1-[2-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoyl-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(tritylamino)hexan-2-yl]amino]ethylamino]-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]-6-oxohexyl]carbamate

tert-butyl N-[6-[2-[[(2S)-2-[2-aminoethyl(3-tritylsulfanylpropanoyl)amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]ethyl-[(2S)-1-[2-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoyl-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(tritylamino)hexan-2-yl]amino]ethylamino]-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]-6-oxohexyl]carbamate (PubChem CID 134814627) has the molecular formula C129H165N17O17S2 and a molecular weight of 2289.97 g/mol. Its IUPAC name is tert-butyl N-[6-[2-[[(2S)-2-[2-aminoethyl(3-tritylsulfanylpropanoyl)amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]ethyl-[(2S)-1-[2-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoyl-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(tritylamino)hexan-2-yl]amino]ethylamino]-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[2-[[(2S)-2-[2-aminoethyl(3-tritylsulfanylpropanoyl)amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]ethyl-[(2S)-1-[2-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoyl-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(tritylamino)hexan-2-yl]amino]ethylamino]-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]-6-oxohexyl]carbamate
PubChem CID134814627
Molecular FormulaC129H165N17O17S2
Molecular Weight2289.97 g/mol
Exact Mass2288.20
IUPAC Nametert-butyl N-[6-[2-[[(2S)-2-[2-aminoethyl(3-tritylsulfanylpropanoyl)amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]ethyl-[(2S)-1-[2-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoyl-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(tritylamino)hexan-2-yl]amino]ethylamino]-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]-6-oxohexyl]carbamate
SMILES[H]/N=C(\NCCC[C@@H](C(=O)NCCN(C(=O)CCCCCNC(=O)OC(C)(C)C)[C@@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)NCCN(C(=O)CCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)N(CCN)C(=O)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2
InChIInChI=1S/C129H165N17O17S2/c1-91-92(2)112(93(3)104-88-126(16,17)159-111(91)104)165(157,158)142-116(131)134-80-52-72-105(144(83-76-130)110(149)75-86-164-129(100-65-40-24-41-66-100,101-67-42-25-43-68-101)102-69-44-26-45-70-102)113(150)132-82-85-146(109(148)73-46-27-49-78-136-118(153)160-122(4,5)6)107(87-103-89-143(90-138-103)128(97-59-34-21-35-60-97,98-61-36-22-37-62-98)99-63-38-23-39-64-99)114(151)133-81-84-145(108(147)74-48-51-77-135-117(139-120(155)162-124(10,11)12)140-121(156)163-125(13,14)15)106(71-47-50-79-137-119(154)161-123(7,8)9)115(152)141-127(94-53-28-18-29-54-94,95-55-30-19-31-56-95)96-57-32-20-33-58-96/h18-26,28-45,53-70,89-90,105-107H,27,46-52,71-88,130H2,1-17H3,(H,132,150)(H,133,151)(H,136,153)(H,137,154)(H,141,152)(H3,131,134,142)(H2,135,139,140,155,156)/t105-,106-,107-/m0/s1
InChIKeyQABOBAOWGBYCFC-HXXKEGNUSA-N
XLogP19.55
TPSA449.03 Ų
H-Bond Donors11
H-Bond Acceptors23
Rotatable Bonds53
Heavy Atoms165
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002289.97
LogP ≤ 519.55
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1023

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 N-[6-[2-[[(2S)-2-[2-aminoethyl(3-tritylsulfanylpropanoyl)amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]ethyl-[(2S)-1-[2-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoyl-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(tritylamino)hexan-2-yl]amino]ethylamino]-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]-6-oxohexyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[2-[[(2S)-2-[2-aminoethyl(3-tritylsulfanylpropanoyl)amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]ethyl-[(2S)-1-[2-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoyl-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(tritylamino)hexan-2-yl]amino]ethylamino]-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]-6-oxohexyl]carbamate?
The IUPAC name of tert-butyl N-[6-[2-[[(2S)-2-[2-aminoethyl(3-tritylsulfanylpropanoyl)amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]ethyl-[(2S)-1-[2-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoyl-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(tritylamino)hexan-2-yl]amino]ethylamino]-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]-6-oxohexyl]carbamate (CID 134814627) is tert-butyl N-[6-[2-[[(2S)-2-[2-aminoethyl(3-tritylsulfanylpropanoyl)amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]ethyl-[(2S)-1-[2-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoyl-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(tritylamino)hexan-2-yl]amino]ethylamino]-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]-6-oxohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[2-[[(2S)-2-[2-aminoethyl(3-tritylsulfanylpropanoyl)amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]ethyl-[(2S)-1-[2-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoyl-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(tritylamino)hexan-2-yl]amino]ethylamino]-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]-6-oxohexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[2-[[(2S)-2-[2-aminoethyl(3-tritylsulfanylpropanoyl)amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]ethyl-[(2S)-1-[2-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoyl-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(tritylamino)hexan-2-yl]amino]ethylamino]-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]-6-oxohexyl]carbamate is [H]/N=C(\NCCC[C@@H](C(=O)NCCN(C(=O)CCCCCNC(=O)OC(C)(C)C)[C@@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)NCCN(C(=O)CCCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)N(CCN)C(=O)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2.
What is the InChIKey of tert-butyl N-[6-[2-[[(2S)-2-[2-aminoethyl(3-tritylsulfanylpropanoyl)amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]ethyl-[(2S)-1-[2-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoyl-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(tritylamino)hexan-2-yl]amino]ethylamino]-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]-6-oxohexyl]carbamate?
The InChIKey is QABOBAOWGBYCFC-HXXKEGNUSA-N. The full InChI is InChI=1S/C129H165N17O17S2/c1-91-92(2)112(93(3)104-88-126(16,17)159-111(91)104)165(157,158)142-116(131)134-80-52-72-105(144(83-76-130)110(149)75-86-164-129(100-65-40-24-41-66-100,101-67-42-25-43-68-101)102-69-44-26-45-70-102)113(150)132-82-85-146(109(148)73-46-27-49-78-136-118(153)160-122(4,5)6)107(87-103-89-143(90-138-103)128(97-59-34-21-35-60-97,98-61-36-22-37-62-98)99-63-38-23-39-64-99)114(151)133-81-84-145(108(147)74-48-51-77-135-117(139-120(155)162-124(10,11)12)140-121(156)163-125(13,14)15)106(71-47-50-79-137-119(154)161-123(7,8)9)115(152)141-127(94-53-28-18-29-54-94,95-55-30-19-31-56-95)96-57-32-20-33-58-96/h18-26,28-45,53-70,89-90,105-107H,27,46-52,71-88,130H2,1-17H3,(H,132,150)(H,133,151)(H,136,153)(H,137,154)(H,141,152)(H3,131,134,142)(H2,135,139,140,155,156)/t105-,106-,107-/m0/s1.
What are the key properties of tert-butyl N-[6-[2-[[(2S)-2-[2-aminoethyl(3-tritylsulfanylpropanoyl)amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]ethyl-[(2S)-1-[2-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoyl-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(tritylamino)hexan-2-yl]amino]ethylamino]-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]-6-oxohexyl]carbamate?
tert-butyl N-[6-[2-[[(2S)-2-[2-aminoethyl(3-tritylsulfanylpropanoyl)amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]ethyl-[(2S)-1-[2-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoyl-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(tritylamino)hexan-2-yl]amino]ethylamino]-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]-6-oxohexyl]carbamate has a molecular weight of 2289.97 g/mol, XLogP of 19.55, 53 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[2-[[(2S)-2-[2-aminoethyl(3-tritylsulfanylpropanoyl)amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]ethyl-[(2S)-1-[2-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoyl-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-(tritylamino)hexan-2-yl]amino]ethylamino]-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 134814627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).