tert-butyl 3-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-4-oxo-4-prop-2-enoxybutanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[[(2S)-1-methoxy-1-oxo-6-(prop-2-enoxycarbonylamino)hexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate

C87H105N13O16S — CID 59762590

IUPACtert-butyl 3-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-4-oxo-4-prop-2-enoxybutanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[[(2S)-1-methoxy-1-oxo-6-(prop-2-enoxycarbonylamino)hexan-2-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](N)CC(=O)OCC=C)C(=O)N[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)OCC=C)C(=O)OC)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2
InChIInChI=1S/C87H105N13O16S/c1-12-45-113-73(101)50-66(88)76(102)95-71(49-63-53-99(54-92-63)87(60-33-20-15-21-34-60,61-35-22-16-23-36-61)62-37-24-17-25-38-62)80(106)96-69(47-58-31-18-14-19-32-58)78(104)93-67(41-30-44-90-82(89)98-117(110,111)75-56(4)55(3)74-65(57(75)5)51-86(9,10)115-74)77(103)97-70(48-59-52-100(84(109)116-85(6,7)8)72-42-27-26-39-64(59)72)79(105)94-68(81(107)112-11)40-28-29-43-91-83(108)114-46-13-2/h12-27,31-39,42,52-54,66-71H,1-2,28-30,40-41,43-51,88H2,3-11H3,(H,91,108)(H,93,104)(H,94,105)(H,95,102)(H,96,106)(H,97,103)(H3,89,90,98)/t66-,67-,68-,69+,70-,71-/m0/s1
InChIKeyHYYXURDZGQNZDB-DOTNLLRCSA-N
MW1620.94 g/mol
LogP8.54
Rot. Bonds38

About tert-butyl 3-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-4-oxo-4-prop-2-enoxybutanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[[(2S)-1-methoxy-1-oxo-6-(prop-2-enoxycarbonylamino)hexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate

tert-butyl 3-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-4-oxo-4-prop-2-enoxybutanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[[(2S)-1-methoxy-1-oxo-6-(prop-2-enoxycarbonylamino)hexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate (PubChem CID 59762590) has the molecular formula C87H105N13O16S and a molecular weight of 1620.94 g/mol. Its IUPAC name is tert-butyl 3-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-4-oxo-4-prop-2-enoxybutanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[[(2S)-1-methoxy-1-oxo-6-(prop-2-enoxycarbonylamino)hexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-4-oxo-4-prop-2-enoxybutanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[[(2S)-1-methoxy-1-oxo-6-(prop-2-enoxycarbonylamino)hexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate
PubChem CID59762590
Molecular FormulaC87H105N13O16S
Molecular Weight1620.94 g/mol
Exact Mass1619.75
IUPAC Nametert-butyl 3-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-4-oxo-4-prop-2-enoxybutanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[[(2S)-1-methoxy-1-oxo-6-(prop-2-enoxycarbonylamino)hexan-2-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](N)CC(=O)OCC=C)C(=O)N[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)OCC=C)C(=O)OC)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2
InChIInChI=1S/C87H105N13O16S/c1-12-45-113-73(101)50-66(88)76(102)95-71(49-63-53-99(54-92-63)87(60-33-20-15-21-34-60,61-35-22-16-23-36-61)62-37-24-17-25-38-62)80(106)96-69(47-58-31-18-14-19-32-58)78(104)93-67(41-30-44-90-82(89)98-117(110,111)75-56(4)55(3)74-65(57(75)5)51-86(9,10)115-74)77(103)97-70(48-59-52-100(84(109)116-85(6,7)8)72-42-27-26-39-64(59)72)79(105)94-68(81(107)112-11)40-28-29-43-91-83(108)114-46-13-2/h12-27,31-39,42,52-54,66-71H,1-2,28-30,40-41,43-51,88H2,3-11H3,(H,91,108)(H,93,104)(H,94,105)(H,95,102)(H,96,106)(H,97,103)(H3,89,90,98)/t66-,67-,68-,69+,70-,71-/m0/s1
InChIKeyHYYXURDZGQNZDB-DOTNLLRCSA-N
XLogP8.54
TPSA402.78 Ų
H-Bond Donors10
H-Bond Acceptors21
Rotatable Bonds38
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001620.94
LogP ≤ 58.54
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1021

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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl 3-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-4-oxo-4-prop-2-enoxybutanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[[(2S)-1-methoxy-1-oxo-6-(prop-2-enoxycarbonylamino)hexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-4-oxo-4-prop-2-enoxybutanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[[(2S)-1-methoxy-1-oxo-6-(prop-2-enoxycarbonylamino)hexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-4-oxo-4-prop-2-enoxybutanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[[(2S)-1-methoxy-1-oxo-6-(prop-2-enoxycarbonylamino)hexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate (CID 59762590) is tert-butyl 3-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-4-oxo-4-prop-2-enoxybutanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[[(2S)-1-methoxy-1-oxo-6-(prop-2-enoxycarbonylamino)hexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-4-oxo-4-prop-2-enoxybutanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[[(2S)-1-methoxy-1-oxo-6-(prop-2-enoxycarbonylamino)hexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-4-oxo-4-prop-2-enoxybutanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[[(2S)-1-methoxy-1-oxo-6-(prop-2-enoxycarbonylamino)hexan-2-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](N)CC(=O)OCC=C)C(=O)N[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)OCC=C)C(=O)OC)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2.
What is the InChIKey of tert-butyl 3-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-4-oxo-4-prop-2-enoxybutanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[[(2S)-1-methoxy-1-oxo-6-(prop-2-enoxycarbonylamino)hexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate?
The InChIKey is HYYXURDZGQNZDB-DOTNLLRCSA-N. The full InChI is InChI=1S/C87H105N13O16S/c1-12-45-113-73(101)50-66(88)76(102)95-71(49-63-53-99(54-92-63)87(60-33-20-15-21-34-60,61-35-22-16-23-36-61)62-37-24-17-25-38-62)80(106)96-69(47-58-31-18-14-19-32-58)78(104)93-67(41-30-44-90-82(89)98-117(110,111)75-56(4)55(3)74-65(57(75)5)51-86(9,10)115-74)77(103)97-70(48-59-52-100(84(109)116-85(6,7)8)72-42-27-26-39-64(59)72)79(105)94-68(81(107)112-11)40-28-29-43-91-83(108)114-46-13-2/h12-27,31-39,42,52-54,66-71H,1-2,28-30,40-41,43-51,88H2,3-11H3,(H,91,108)(H,93,104)(H,94,105)(H,95,102)(H,96,106)(H,97,103)(H3,89,90,98)/t66-,67-,68-,69+,70-,71-/m0/s1.
What are the key properties of tert-butyl 3-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-4-oxo-4-prop-2-enoxybutanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[[(2S)-1-methoxy-1-oxo-6-(prop-2-enoxycarbonylamino)hexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate?
tert-butyl 3-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-4-oxo-4-prop-2-enoxybutanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[[(2S)-1-methoxy-1-oxo-6-(prop-2-enoxycarbonylamino)hexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate has a molecular weight of 1620.94 g/mol, XLogP of 8.54, 38 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-4-oxo-4-prop-2-enoxybutanoyl]amino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[N-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]carbamimidoyl]amino]pentanoyl]amino]-3-[[(2S)-1-methoxy-1-oxo-6-(prop-2-enoxycarbonylamino)hexan-2-yl]amino]-3-oxopropyl]indole-1-carboxylate is sourced from PubChem (CID 59762590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).