[(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] N-[2-[[(2S)-5-(diaminomethylideneamino)-2-(3-oxobutanoylamino)pentanoyl]amino]ethyl]-N-methylcarbamate

C32H45N7O7 — CID 129092505

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] N-[2-[[(2S)-5-(diaminomethylideneamino)-2-(3-oxobutanoylamino)pentanoyl]amino]ethyl]-N-methylcarbamate

[(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] N-[2-[[(2S)-5-(diaminomethylideneamino)-2-(3-oxobutanoylamino)pentanoyl]amino]ethyl]-N-methylcarbamate (PubChem CID 129092505) has the molecular formula C32H45N7O7 and a molecular weight of 639.75 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] N-[2-[[(2S)-5-(diaminomethylideneamino)-2-(3-oxobutanoylamino)pentanoyl]amino]ethyl]-N-methylcarbamate.

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] N-[2-[[(2S)-5-(diaminomethylideneamino)-2-(3-oxobutanoylamino)pentanoyl]amino]ethyl]-N-methylcarbamate
• PubChem CID: 129092505
• Molecular Formula: C32H45N7O7
• Molecular Weight: 639.75 g/mol
• Exact Mass: 639.34
• 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] N-[2-[[(2S)-5-(diaminomethylideneamino)-2-(3-oxobutanoylamino)pentanoyl]amino]ethyl]-N-methylcarbamate
• SMILES: COc1ccc2c3c1O[C@H]1C(OC(=O)N(C)CCNC(=O)[C@H](CCCN=C(N)N)NC(=O)CC(C)=O)=CC[C@H]4[C@@H](C2)N(C)CC[C@]314
• InChI: InChI=1S/C32H45N7O7/c1-18(40)16-25(41)37-21(6-5-12-36-30(33)34)29(42)35-13-15-39(3)31(43)45-24-10-8-20-22-17-19-7-9-23(44-4)27-26(19)32(20,28(24)46-27)11-14-38(22)2/h7,9-10,20-22,28H,5-6,8,11-17H2,1-4H3,(H,35,42)(H,37,41)(H4,33,34,36)/t20-,21-,22+,28-,32-/m0/s1
• InChIKey: RQLIISCMMSVBAM-NBLXDZNESA-N
• XLogP: 0.56
• TPSA: 190.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.75
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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] N-[2-[[(2S)-5-(diaminomethylideneamino)-2-(3-oxobutanoylamino)pentanoyl]amino]ethyl]-N-methylcarbamate?

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] N-[2-[[(2S)-5-(diaminomethylideneamino)-2-(3-oxobutanoylamino)pentanoyl]amino]ethyl]-N-methylcarbamate (CID 129092505) 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] N-[2-[[(2S)-5-(diaminomethylideneamino)-2-(3-oxobutanoylamino)pentanoyl]amino]ethyl]-N-methylcarbamate.

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] N-[2-[[(2S)-5-(diaminomethylideneamino)-2-(3-oxobutanoylamino)pentanoyl]amino]ethyl]-N-methylcarbamate?

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] N-[2-[[(2S)-5-(diaminomethylideneamino)-2-(3-oxobutanoylamino)pentanoyl]amino]ethyl]-N-methylcarbamate is COc1ccc2c3c1O[C@H]1C(OC(=O)N(C)CCNC(=O)[C@H](CCCN=C(N)N)NC(=O)CC(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] N-[2-[[(2S)-5-(diaminomethylideneamino)-2-(3-oxobutanoylamino)pentanoyl]amino]ethyl]-N-methylcarbamate?

The InChIKey is RQLIISCMMSVBAM-NBLXDZNESA-N. The full InChI is InChI=1S/C32H45N7O7/c1-18(40)16-25(41)37-21(6-5-12-36-30(33)34)29(42)35-13-15-39(3)31(43)45-24-10-8-20-22-17-19-7-9-23(44-4)27-26(19)32(20,28(24)46-27)11-14-38(22)2/h7,9-10,20-22,28H,5-6,8,11-17H2,1-4H3,(H,35,42)(H,37,41)(H4,33,34,36)/t20-,21-,22+,28-,32-/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] N-[2-[[(2S)-5-(diaminomethylideneamino)-2-(3-oxobutanoylamino)pentanoyl]amino]ethyl]-N-methylcarbamate?

[(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] N-[2-[[(2S)-5-(diaminomethylideneamino)-2-(3-oxobutanoylamino)pentanoyl]amino]ethyl]-N-methylcarbamate has a molecular weight of 639.75 g/mol, XLogP of 0.56, 13 rotatable bonds, 4 hydrogen bond donors, and 9 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] N-[2-[[(2S)-5-(diaminomethylideneamino)-2-(3-oxobutanoylamino)pentanoyl]amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 129092505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).