[(4S)-5-[2-[[(4S,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]oxycarbonyl-methylamino]ethylamino]-4-amino-5-oxopentyl]-(diaminomethylidene)azanium

C32H49N7O5+2 — CID 58241810

About [(4S)-5-[2-[[(4S,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]oxycarbonyl-methylamino]ethylamino]-4-amino-5-oxopentyl]-(diaminomethylidene)azanium

[(4S)-5-[2-[[(4S,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]oxycarbonyl-methylamino]ethylamino]-4-amino-5-oxopentyl]-(diaminomethylidene)azanium (PubChem CID 58241810) has the molecular formula C32H49N7O5+2 and a molecular weight of 611.79 g/mol. Its IUPAC name is [(4S)-5-[2-[[(4S,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]oxycarbonyl-methylamino]ethylamino]-4-amino-5-oxopentyl]-(diaminomethylidene)azanium.

Molecular Properties

• Compound Name: [(4S)-5-[2-[[(4S,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]oxycarbonyl-methylamino]ethylamino]-4-amino-5-oxopentyl]-(diaminomethylidene)azanium
• PubChem CID: 58241810
• Molecular Formula: C32H49N7O5+2
• Molecular Weight: 611.79 g/mol
• Exact Mass: 611.38
• IUPAC Name: [(4S)-5-[2-[[(4S,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]oxycarbonyl-methylamino]ethylamino]-4-amino-5-oxopentyl]-(diaminomethylidene)azanium
• SMILES: C=C1CC[C@@]2(O)[C@@H]3Cc4ccc(OC(=O)N(C)CCNC(=O)[C@@H](N)CCC[NH+]=C(N)N)c5c4[C@@]2(CC[N+]3(C)CC2CC2)[C@H]1O5
• InChI: InChI=1S/C32H47N7O5/c1-19-10-11-32(42)24-17-21-8-9-23(26-25(21)31(32,27(19)44-26)12-16-39(24,3)18-20-6-7-20)43-30(41)38(2)15-14-36-28(40)22(33)5-4-13-37-29(34)35/h8-9,20,22,24,27,42H,1,4-7,10-18,33H2,2-3H3,(H4-,34,35,36,37,40)/p+2/t22-,24-,27-,31-,32+,39?/m0/s1
• InChIKey: VWHPNOPZMYASDF-NHKJUCLJSA-P
• XLogP: -1.04
• TPSA: 180.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.79
LogP ≤ 5	-1.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4S)-5-[2-[[(4S,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]oxycarbonyl-methylamino]ethylamino]-4-amino-5-oxopentyl]-(diaminomethylidene)azanium?

The IUPAC name of [(4S)-5-[2-[[(4S,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]oxycarbonyl-methylamino]ethylamino]-4-amino-5-oxopentyl]-(diaminomethylidene)azanium (CID 58241810) is [(4S)-5-[2-[[(4S,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]oxycarbonyl-methylamino]ethylamino]-4-amino-5-oxopentyl]-(diaminomethylidene)azanium.

What is the SMILES notation for [(4S)-5-[2-[[(4S,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]oxycarbonyl-methylamino]ethylamino]-4-amino-5-oxopentyl]-(diaminomethylidene)azanium?

The canonical SMILES for [(4S)-5-[2-[[(4S,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]oxycarbonyl-methylamino]ethylamino]-4-amino-5-oxopentyl]-(diaminomethylidene)azanium is C=C1CC[C@@]2(O)[C@@H]3Cc4ccc(OC(=O)N(C)CCNC(=O)[C@@H](N)CCC[NH+]=C(N)N)c5c4[C@@]2(CC[N+]3(C)CC2CC2)[C@H]1O5.

What is the InChIKey of [(4S)-5-[2-[[(4S,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]oxycarbonyl-methylamino]ethylamino]-4-amino-5-oxopentyl]-(diaminomethylidene)azanium?

The InChIKey is VWHPNOPZMYASDF-NHKJUCLJSA-P. The full InChI is InChI=1S/C32H47N7O5/c1-19-10-11-32(42)24-17-21-8-9-23(26-25(21)31(32,27(19)44-26)12-16-39(24,3)18-20-6-7-20)43-30(41)38(2)15-14-36-28(40)22(33)5-4-13-37-29(34)35/h8-9,20,22,24,27,42H,1,4-7,10-18,33H2,2-3H3,(H4-,34,35,36,37,40)/p+2/t22-,24-,27-,31-,32+,39?/m0/s1.

What are the key properties of [(4S)-5-[2-[[(4S,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]oxycarbonyl-methylamino]ethylamino]-4-amino-5-oxopentyl]-(diaminomethylidene)azanium?

[(4S)-5-[2-[[(4S,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]oxycarbonyl-methylamino]ethylamino]-4-amino-5-oxopentyl]-(diaminomethylidene)azanium has a molecular weight of 611.79 g/mol, XLogP of -1.04, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-5-[2-[[(4S,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl]oxycarbonyl-methylamino]ethylamino]-4-amino-5-oxopentyl]-(diaminomethylidene)azanium is sourced from PubChem (CID 58241810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).