tert-butyl 3-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(3-amino-2,5-dihydroxypyrrol-1-yl)-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

C84H99N13O15S — CID 91308185

About tert-butyl 3-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(3-amino-2,5-dihydroxypyrrol-1-yl)-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-(3-amino-2,5-dihydroxypyrrol-1-yl)-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 91308185) has the molecular formula C84H99N13O15S and a molecular weight of 1562.86 g/mol. Its IUPAC name is tert-butyl 3-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(3-amino-2,5-dihydroxypyrrol-1-yl)-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 Name: tert-butyl 3-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(3-amino-2,5-dihydroxypyrrol-1-yl)-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: 91308185
• Molecular Formula: C84H99N13O15S
• Molecular Weight: 1562.86 g/mol
• Exact Mass: 1561.71
• IUPAC Name: tert-butyl 3-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(3-amino-2,5-dihydroxypyrrol-1-yl)-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)n1c(O)cc(N)c1O)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
• InChI: InChI=1S/C84H99N13O15S/c1-11-43-110-80(105)88-41-27-26-38-65(78(104)109-10)91-75(101)67(45-56-49-96(81(106)112-82(5,6)7)68-40-25-24-37-61(56)68)92-73(99)64(39-28-42-87-79(86)94-113(107,108)72-53(3)52(2)71-62(54(72)4)48-83(8,9)111-71)90-74(100)66(44-55-29-16-12-17-30-55)93-76(102)69(97-70(98)47-63(85)77(97)103)46-60-50-95(51-89-60)84(57-31-18-13-19-32-57,58-33-20-14-21-34-58)59-35-22-15-23-36-59/h11-25,29-37,40,47,49-51,64-67,69,98,103H,1,26-28,38-39,41-46,48,85H2,2-10H3,(H,88,105)(H,90,100)(H,91,101)(H,92,99)(H,93,102)(H3,86,87,94)/t64-,65-,66+,67-,69-/m0/s1
• InChIKey: VEUGBGPUPBLDSC-AEMBTPOZSA-N
• XLogP: 9.64
• TPSA: 392.77 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 33
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1562.86
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

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'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(3-amino-2,5-dihydroxypyrrol-1-yl)-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-(3-amino-2,5-dihydroxypyrrol-1-yl)-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 91308185) is tert-butyl 3-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(3-amino-2,5-dihydroxypyrrol-1-yl)-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-(3-amino-2,5-dihydroxypyrrol-1-yl)-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-(3-amino-2,5-dihydroxypyrrol-1-yl)-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)n1c(O)cc(N)c1O)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-(3-amino-2,5-dihydroxypyrrol-1-yl)-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 VEUGBGPUPBLDSC-AEMBTPOZSA-N. The full InChI is InChI=1S/C84H99N13O15S/c1-11-43-110-80(105)88-41-27-26-38-65(78(104)109-10)91-75(101)67(45-56-49-96(81(106)112-82(5,6)7)68-40-25-24-37-61(56)68)92-73(99)64(39-28-42-87-79(86)94-113(107,108)72-53(3)52(2)71-62(54(72)4)48-83(8,9)111-71)90-74(100)66(44-55-29-16-12-17-30-55)93-76(102)69(97-70(98)47-63(85)77(97)103)46-60-50-95(51-89-60)84(57-31-18-13-19-32-57,58-33-20-14-21-34-58)59-35-22-15-23-36-59/h11-25,29-37,40,47,49-51,64-67,69,98,103H,1,26-28,38-39,41-46,48,85H2,2-10H3,(H,88,105)(H,90,100)(H,91,101)(H,92,99)(H,93,102)(H3,86,87,94)/t64-,65-,66+,67-,69-/m0/s1.

What are the key properties of tert-butyl 3-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(3-amino-2,5-dihydroxypyrrol-1-yl)-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-(3-amino-2,5-dihydroxypyrrol-1-yl)-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 1562.86 g/mol, XLogP of 9.64, 33 rotatable bonds, 11 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-(3-amino-2,5-dihydroxypyrrol-1-yl)-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 91308185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).