prop-2-enyl (6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-[[4-[[(2S)-2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxy]-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate

C64H73ClN6O13 — CID 138633277

About prop-2-enyl (6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-[[4-[[(2S)-2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxy]-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate

prop-2-enyl (6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-[[4-[[(2S)-2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxy]-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 138633277) has the molecular formula C64H73ClN6O13 and a molecular weight of 1169.77 g/mol. Its IUPAC name is prop-2-enyl (6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-[[4-[[(2S)-2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxy]-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-[[4-[[(2S)-2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxy]-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 138633277
• Molecular Formula: C64H73ClN6O13
• Molecular Weight: 1169.77 g/mol
• Exact Mass: 1168.49
• IUPAC Name: prop-2-enyl (6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-[[4-[[(2S)-2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxy]-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C=CCOC(=O)NC(C(=O)N[C@@H](C)C(=O)Nc1ccc(COc2cc3c(c4ccccc24)[C@H](CCl)CN3C(=O)Cc2cccc(COc3cc4c(cc3OC)C(=O)N3CCCC[C@H]3C(OC3CCCCO3)N4C(=O)OCC=C)c2)cc1)C(C)C
• InChI: InChI=1S/C64H73ClN6O13/c1-7-27-80-63(76)68-58(39(3)4)60(74)66-40(5)59(73)67-45-24-22-41(23-25-45)37-82-52-34-51-57(47-19-10-9-18-46(47)52)44(35-65)36-70(51)55(72)31-42-16-15-17-43(30-42)38-83-54-33-50-48(32-53(54)78-6)61(75)69-26-13-11-20-49(69)62(71(50)64(77)81-28-8-2)84-56-21-12-14-29-79-56/h7-10,15-19,22-25,30,32-34,39-40,44,49,56,58,62H,1-2,11-14,20-21,26-29,31,35-38H2,3-6H3,(H,66,74)(H,67,73)(H,68,76)/t40-,44+,49-,56?,58?,62?/m0/s1
• InChIKey: XVCDGYBPJQFHCM-YEISEIKZSA-N
• XLogP: 10.30
• TPSA: 212.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1169.77
LogP ≤ 5	10.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-[[4-[[(2S)-2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxy]-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of prop-2-enyl (6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-[[4-[[(2S)-2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxy]-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 138633277) is prop-2-enyl (6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-[[4-[[(2S)-2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxy]-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for prop-2-enyl (6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-[[4-[[(2S)-2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxy]-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for prop-2-enyl (6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-[[4-[[(2S)-2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxy]-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate is C=CCOC(=O)NC(C(=O)N[C@@H](C)C(=O)Nc1ccc(COc2cc3c(c4ccccc24)[C@H](CCl)CN3C(=O)Cc2cccc(COc3cc4c(cc3OC)C(=O)N3CCCC[C@H]3C(OC3CCCCO3)N4C(=O)OCC=C)c2)cc1)C(C)C.

What is the InChIKey of prop-2-enyl (6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-[[4-[[(2S)-2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxy]-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is XVCDGYBPJQFHCM-YEISEIKZSA-N. The full InChI is InChI=1S/C64H73ClN6O13/c1-7-27-80-63(76)68-58(39(3)4)60(74)66-40(5)59(73)67-45-24-22-41(23-25-45)37-82-52-34-51-57(47-19-10-9-18-46(47)52)44(35-65)36-70(51)55(72)31-42-16-15-17-43(30-42)38-83-54-33-50-48(32-53(54)78-6)61(75)69-26-13-11-20-49(69)62(71(50)64(77)81-28-8-2)84-56-21-12-14-29-79-56/h7-10,15-19,22-25,30,32-34,39-40,44,49,56,58,62H,1-2,11-14,20-21,26-29,31,35-38H2,3-6H3,(H,66,74)(H,67,73)(H,68,76)/t40-,44+,49-,56?,58?,62?/m0/s1.

What are the key properties of prop-2-enyl (6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-[[4-[[(2S)-2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxy]-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

prop-2-enyl (6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-[[4-[[(2S)-2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxy]-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 1169.77 g/mol, XLogP of 10.30, 22 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (6aS)-3-[[3-[2-[(1S)-1-(chloromethyl)-5-[[4-[[(2S)-2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxy]-1,2-dihydrobenzo[e]indol-3-yl]-2-oxoethyl]phenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 138633277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).