[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[[[(2R)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-4-[[(5S)-6-[2-[4-[3-(diaminomethylideneamino)phenoxy]carbonylphenoxy]ethylamino]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamoyl]piperidine-1-carboxylate

C66H84N14O14 — CID 146487914

About [(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[[[(2R)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-4-[[(5S)-6-[2-[4-[3-(diaminomethylideneamino)phenoxy]carbonylphenoxy]ethylamino]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamoyl]piperidine-1-carboxylate

[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[[[(2R)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-4-[[(5S)-6-[2-[4-[3-(diaminomethylideneamino)phenoxy]carbonylphenoxy]ethylamino]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 146487914) has the molecular formula C66H84N14O14 and a molecular weight of 1297.48 g/mol. Its IUPAC name is [(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[[[(2R)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-4-[[(5S)-6-[2-[4-[3-(diaminomethylideneamino)phenoxy]carbonylphenoxy]ethylamino]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[[[(2R)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-4-[[(5S)-6-[2-[4-[3-(diaminomethylideneamino)phenoxy]carbonylphenoxy]ethylamino]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamoyl]piperidine-1-carboxylate
• PubChem CID: 146487914
• Molecular Formula: C66H84N14O14
• Molecular Weight: 1297.48 g/mol
• Exact Mass: 1296.63
• IUPAC Name: [(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[[[(2R)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-4-[[(5S)-6-[2-[4-[3-(diaminomethylideneamino)phenoxy]carbonylphenoxy]ethylamino]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamoyl]piperidine-1-carboxylate
• SMILES: COc1ccc2c3c1O[C@H]1C(OC(=O)N4CCC(C(=O)NCCCC[C@H](NC(=O)OCc5ccccc5)C(=O)NCCOc5ccc(C(=O)Oc6cccc(N=C(N)N)c6)cc5)CC4CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)CNC(C)=O)=CC[C@H]4[C@@H](C2)N(C)CC[C@]314
• InChI: InChI=1S/C66H84N14O14/c1-39(81)74-37-54(82)77-49(16-10-28-73-62(67)68)60(85)75-36-45-33-43(25-30-80(45)65(88)93-53-24-22-48-51-34-42-19-23-52(89-3)56-55(42)66(48,57(53)94-56)26-31-79(51)2)58(83)71-27-8-7-15-50(78-64(87)91-38-40-11-5-4-6-12-40)59(84)72-29-32-90-46-20-17-41(18-21-46)61(86)92-47-14-9-13-44(35-47)76-63(69)70/h4-6,9,11-14,17-21,23-24,35,43,45,48-51,57H,7-8,10,15-16,22,25-34,36-38H2,1-3H3,(H,71,83)(H,72,84)(H,74,81)(H,75,85)(H,77,82)(H,78,87)(H4,67,68,73)(H4,69,70,76)/t43?,45?,48-,49+,50-,51+,57-,66-/m0/s1
• InChIKey: VDPGVBRWNSSBPX-NNCQDNNYSA-N
• XLogP: 2.77
• TPSA: 399.40 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 29
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1297.48
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[[[(2R)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-4-[[(5S)-6-[2-[4-[3-(diaminomethylideneamino)phenoxy]carbonylphenoxy]ethylamino]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamoyl]piperidine-1-carboxylate?

The IUPAC name of [(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[[[(2R)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-4-[[(5S)-6-[2-[4-[3-(diaminomethylideneamino)phenoxy]carbonylphenoxy]ethylamino]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamoyl]piperidine-1-carboxylate (CID 146487914) is [(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[[[(2R)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-4-[[(5S)-6-[2-[4-[3-(diaminomethylideneamino)phenoxy]carbonylphenoxy]ethylamino]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamoyl]piperidine-1-carboxylate.

What is the SMILES notation for [(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[[[(2R)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-4-[[(5S)-6-[2-[4-[3-(diaminomethylideneamino)phenoxy]carbonylphenoxy]ethylamino]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamoyl]piperidine-1-carboxylate?

The canonical SMILES for [(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[[[(2R)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-4-[[(5S)-6-[2-[4-[3-(diaminomethylideneamino)phenoxy]carbonylphenoxy]ethylamino]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamoyl]piperidine-1-carboxylate is COc1ccc2c3c1O[C@H]1C(OC(=O)N4CCC(C(=O)NCCCC[C@H](NC(=O)OCc5ccccc5)C(=O)NCCOc5ccc(C(=O)Oc6cccc(N=C(N)N)c6)cc5)CC4CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)CNC(C)=O)=CC[C@H]4[C@@H](C2)N(C)CC[C@]314.

What is the InChIKey of [(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[[[(2R)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-4-[[(5S)-6-[2-[4-[3-(diaminomethylideneamino)phenoxy]carbonylphenoxy]ethylamino]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamoyl]piperidine-1-carboxylate?

The InChIKey is VDPGVBRWNSSBPX-NNCQDNNYSA-N. The full InChI is InChI=1S/C66H84N14O14/c1-39(81)74-37-54(82)77-49(16-10-28-73-62(67)68)60(85)75-36-45-33-43(25-30-80(45)65(88)93-53-24-22-48-51-34-42-19-23-52(89-3)56-55(42)66(48,57(53)94-56)26-31-79(51)2)58(83)71-27-8-7-15-50(78-64(87)91-38-40-11-5-4-6-12-40)59(84)72-29-32-90-46-20-17-41(18-21-46)61(86)92-47-14-9-13-44(35-47)76-63(69)70/h4-6,9,11-14,17-21,23-24,35,43,45,48-51,57H,7-8,10,15-16,22,25-34,36-38H2,1-3H3,(H,71,83)(H,72,84)(H,74,81)(H,75,85)(H,77,82)(H,78,87)(H4,67,68,73)(H4,69,70,76)/t43?,45?,48-,49+,50-,51+,57-,66-/m0/s1.

What are the key properties of [(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[[[(2R)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-4-[[(5S)-6-[2-[4-[3-(diaminomethylideneamino)phenoxy]carbonylphenoxy]ethylamino]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamoyl]piperidine-1-carboxylate?

[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[[[(2R)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-4-[[(5S)-6-[2-[4-[3-(diaminomethylideneamino)phenoxy]carbonylphenoxy]ethylamino]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 1297.48 g/mol, XLogP of 2.77, 29 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[[[(2R)-2-[(2-acetamidoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]-4-[[(5S)-6-[2-[4-[3-(diaminomethylideneamino)phenoxy]carbonylphenoxy]ethylamino]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 146487914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).