tert-butyl 2-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-azido-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[N-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[[(4S)-6-[(4-carbamoylphenyl)methoxycarbonyl]-8-methylsulfanyl-5-oxooct-1-yn-4-yl]amino]-3-oxopropyl]indole-1-carboxylate

C117H134N18O19S2 — CID 139212636

IUPACtert-butyl 2-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-azido-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[N-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[[(4S)-6-[(4-carbamoylphenyl)methoxycarbonyl]-8-methylsulfanyl-5-oxooct-1-yn-4-yl]amino]-3-oxopropyl]indole-1-carboxylate
SMILES[H]/N=C(/NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)[C@H](CN=[N+]=[N-])NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](Cc1cc2ccccc2n1C(=O)OC(C)(C)C)C(=O)N[C@@H](CC#C)C(=O)C(CCSC)C(=O)OCc1ccc(C(N)=O)cc1)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2
InChIInChI=1S/C117H134N18O19S2/c1-14-36-91(99(136)89(58-62-155-13)109(144)150-69-76-53-55-77(56-54-76)102(118)137)125-107(142)96(66-83-64-78-39-27-32-52-98(78)135(83)113(147)154-115(8,9)10)129-103(138)92(51-35-61-121-110(119)132-156(148,149)101-73(3)72(2)100-84(74(101)4)57-59-116(11,12)152-100)126-105(140)94(63-75-37-19-15-20-38-75)127-106(141)95(65-82-68-134(71-123-82)117(79-40-21-16-22-41-79,80-42-23-17-24-43-80)81-44-25-18-26-45-81)128-108(143)97(67-124-133-120)130-104(139)93(50-33-34-60-122-111(145)153-114(5,6)7)131-112(146)151-70-90-87-48-30-28-46-85(87)86-47-29-31-49-88(86)90/h1,15-32,37-49,52-56,64,68,71,89-97H,33-36,50-51,57-63,65-67,69-70H2,2-13H3,(H2,118,137)(H,122,145)(H,125,142)(H,126,140)(H,127,141)(H,128,143)(H,129,138)(H,130,139)(H,131,146)(H3,119,121,132)/t89?,91-,92-,93-,94+,95-,96-,97-/m0/s1
InChIKeyVUSLKIFVYVTJHY-MAYKZGEOSA-N
MW2160.60 g/mol
LogP14.43
Rot. Bonds48

About tert-butyl 2-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-azido-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[N-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[[(4S)-6-[(4-carbamoylphenyl)methoxycarbonyl]-8-methylsulfanyl-5-oxooct-1-yn-4-yl]amino]-3-oxopropyl]indole-1-carboxylate

tert-butyl 2-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-azido-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[N-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[[(4S)-6-[(4-carbamoylphenyl)methoxycarbonyl]-8-methylsulfanyl-5-oxooct-1-yn-4-yl]amino]-3-oxopropyl]indole-1-carboxylate (PubChem CID 139212636) has the molecular formula C117H134N18O19S2 and a molecular weight of 2160.60 g/mol. Its IUPAC name is tert-butyl 2-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-azido-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[N-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[[(4S)-6-[(4-carbamoylphenyl)methoxycarbonyl]-8-methylsulfanyl-5-oxooct-1-yn-4-yl]amino]-3-oxopropyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-azido-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[N-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[[(4S)-6-[(4-carbamoylphenyl)methoxycarbonyl]-8-methylsulfanyl-5-oxooct-1-yn-4-yl]amino]-3-oxopropyl]indole-1-carboxylate
PubChem CID139212636
Molecular FormulaC117H134N18O19S2
Molecular Weight2160.60 g/mol
Exact Mass2158.95
IUPAC Nametert-butyl 2-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-azido-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[N-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[[(4S)-6-[(4-carbamoylphenyl)methoxycarbonyl]-8-methylsulfanyl-5-oxooct-1-yn-4-yl]amino]-3-oxopropyl]indole-1-carboxylate
SMILES[H]/N=C(/NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)[C@H](CN=[N+]=[N-])NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](Cc1cc2ccccc2n1C(=O)OC(C)(C)C)C(=O)N[C@@H](CC#C)C(=O)C(CCSC)C(=O)OCc1ccc(C(N)=O)cc1)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2
InChIInChI=1S/C117H134N18O19S2/c1-14-36-91(99(136)89(58-62-155-13)109(144)150-69-76-53-55-77(56-54-76)102(118)137)125-107(142)96(66-83-64-78-39-27-32-52-98(78)135(83)113(147)154-115(8,9)10)129-103(138)92(51-35-61-121-110(119)132-156(148,149)101-73(3)72(2)100-84(74(101)4)57-59-116(11,12)152-100)126-105(140)94(63-75-37-19-15-20-38-75)127-106(141)95(65-82-68-134(71-123-82)117(79-40-21-16-22-41-79,80-42-23-17-24-43-80)81-44-25-18-26-45-81)128-108(143)97(67-124-133-120)130-104(139)93(50-33-34-60-122-111(145)153-114(5,6)7)131-112(146)151-70-90-87-48-30-28-46-85(87)86-47-29-31-49-88(86)90/h1,15-32,37-49,52-56,64,68,71,89-97H,33-36,50-51,57-63,65-67,69-70H2,2-13H3,(H2,118,137)(H,122,145)(H,125,142)(H,126,140)(H,127,141)(H,128,143)(H,129,138)(H,130,139)(H,131,146)(H3,119,121,132)/t89?,91-,92-,93-,94+,95-,96-,97-/m0/s1
InChIKeyVUSLKIFVYVTJHY-MAYKZGEOSA-N
XLogP14.43
TPSA526.81 Ų
H-Bond Donors12
H-Bond Acceptors25
Rotatable Bonds48
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002160.60
LogP ≤ 514.43
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl 2-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-azido-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[N-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[[(4S)-6-[(4-carbamoylphenyl)methoxycarbonyl]-8-methylsulfanyl-5-oxooct-1-yn-4-yl]amino]-3-oxopropyl]indole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-azido-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[N-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[[(4S)-6-[(4-carbamoylphenyl)methoxycarbonyl]-8-methylsulfanyl-5-oxooct-1-yn-4-yl]amino]-3-oxopropyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-azido-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[N-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[[(4S)-6-[(4-carbamoylphenyl)methoxycarbonyl]-8-methylsulfanyl-5-oxooct-1-yn-4-yl]amino]-3-oxopropyl]indole-1-carboxylate (CID 139212636) is tert-butyl 2-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-azido-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[N-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[[(4S)-6-[(4-carbamoylphenyl)methoxycarbonyl]-8-methylsulfanyl-5-oxooct-1-yn-4-yl]amino]-3-oxopropyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-azido-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[N-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[[(4S)-6-[(4-carbamoylphenyl)methoxycarbonyl]-8-methylsulfanyl-5-oxooct-1-yn-4-yl]amino]-3-oxopropyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-azido-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[N-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[[(4S)-6-[(4-carbamoylphenyl)methoxycarbonyl]-8-methylsulfanyl-5-oxooct-1-yn-4-yl]amino]-3-oxopropyl]indole-1-carboxylate is [H]/N=C(/NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)[C@H](CN=[N+]=[N-])NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](Cc1cc2ccccc2n1C(=O)OC(C)(C)C)C(=O)N[C@@H](CC#C)C(=O)C(CCSC)C(=O)OCc1ccc(C(N)=O)cc1)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(C)(C)O2.
What is the InChIKey of tert-butyl 2-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-azido-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[N-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[[(4S)-6-[(4-carbamoylphenyl)methoxycarbonyl]-8-methylsulfanyl-5-oxooct-1-yn-4-yl]amino]-3-oxopropyl]indole-1-carboxylate?
The InChIKey is VUSLKIFVYVTJHY-MAYKZGEOSA-N. The full InChI is InChI=1S/C117H134N18O19S2/c1-14-36-91(99(136)89(58-62-155-13)109(144)150-69-76-53-55-77(56-54-76)102(118)137)125-107(142)96(66-83-64-78-39-27-32-52-98(78)135(83)113(147)154-115(8,9)10)129-103(138)92(51-35-61-121-110(119)132-156(148,149)101-73(3)72(2)100-84(74(101)4)57-59-116(11,12)152-100)126-105(140)94(63-75-37-19-15-20-38-75)127-106(141)95(65-82-68-134(71-123-82)117(79-40-21-16-22-41-79,80-42-23-17-24-43-80)81-44-25-18-26-45-81)128-108(143)97(67-124-133-120)130-104(139)93(50-33-34-60-122-111(145)153-114(5,6)7)131-112(146)151-70-90-87-48-30-28-46-85(87)86-47-29-31-49-88(86)90/h1,15-32,37-49,52-56,64,68,71,89-97H,33-36,50-51,57-63,65-67,69-70H2,2-13H3,(H2,118,137)(H,122,145)(H,125,142)(H,126,140)(H,127,141)(H,128,143)(H,129,138)(H,130,139)(H,131,146)(H3,119,121,132)/t89?,91-,92-,93-,94+,95-,96-,97-/m0/s1.
What are the key properties of tert-butyl 2-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-azido-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[N-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[[(4S)-6-[(4-carbamoylphenyl)methoxycarbonyl]-8-methylsulfanyl-5-oxooct-1-yn-4-yl]amino]-3-oxopropyl]indole-1-carboxylate?
tert-butyl 2-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-azido-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[N-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[[(4S)-6-[(4-carbamoylphenyl)methoxycarbonyl]-8-methylsulfanyl-5-oxooct-1-yn-4-yl]amino]-3-oxopropyl]indole-1-carboxylate has a molecular weight of 2160.60 g/mol, XLogP of 14.43, 48 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-3-azido-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[N-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[[(4S)-6-[(4-carbamoylphenyl)methoxycarbonyl]-8-methylsulfanyl-5-oxooct-1-yn-4-yl]amino]-3-oxopropyl]indole-1-carboxylate is sourced from PubChem (CID 139212636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).