[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-[[5-[(5-acetamido-2-methyl-4-oxo-6-sulfanylhexanoyl)amino]-2-[4-[(2-amino-3-phenylpropanoyl)amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamate

C52H71N7O11S — CID 161124969

About [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-[[5-[(5-acetamido-2-methyl-4-oxo-6-sulfanylhexanoyl)amino]-2-[4-[(2-amino-3-phenylpropanoyl)amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamate

[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-[[5-[(5-acetamido-2-methyl-4-oxo-6-sulfanylhexanoyl)amino]-2-[4-[(2-amino-3-phenylpropanoyl)amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamate (PubChem CID 161124969) has the molecular formula C52H71N7O11S and a molecular weight of 1002.24 g/mol. Its IUPAC name is [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-[[5-[(5-acetamido-2-methyl-4-oxo-6-sulfanylhexanoyl)amino]-2-[4-[(2-amino-3-phenylpropanoyl)amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-[[5-[(5-acetamido-2-methyl-4-oxo-6-sulfanylhexanoyl)amino]-2-[4-[(2-amino-3-phenylpropanoyl)amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamate
• PubChem CID: 161124969
• Molecular Formula: C52H71N7O11S
• Molecular Weight: 1002.24 g/mol
• Exact Mass: 1001.49
• IUPAC Name: [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-[[5-[(5-acetamido-2-methyl-4-oxo-6-sulfanylhexanoyl)amino]-2-[4-[(2-amino-3-phenylpropanoyl)amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamate
• SMILES: CC(=O)NC(CS)C(=O)CC(C)C(=O)NC(C)C(=O)CC(CCCCNC(=O)C(N)Cc1ccccc1)C(=O)NCCN(C)C(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
• InChI: InChI=1S/C52H71N7O11S/c1-30(24-41(63)38(29-71)57-32(3)60)47(64)56-31(2)40(62)26-36(12-8-9-20-54-49(66)37(53)25-33-10-6-5-7-11-33)48(65)55-21-23-58(4)50(67)69-42-16-15-35-27-43-52(68)18-17-39(61)46-51(52,44(35)45(42)70-46)19-22-59(43)28-34-13-14-34/h5-7,10-11,15-16,30-31,34,36-38,43,46,68,71H,8-9,12-14,17-29,53H2,1-4H3,(H,54,66)(H,55,65)(H,56,64)(H,57,60)/t30?,31?,36?,37?,38?,43-,46+,51+,52-/m1/s1
• InChIKey: QXNXZSHTUXWSED-GDPJQFJMSA-N
• XLogP: 2.33
• TPSA: 255.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1002.24
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-[[5-[(5-acetamido-2-methyl-4-oxo-6-sulfanylhexanoyl)amino]-2-[4-[(2-amino-3-phenylpropanoyl)amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamate?

The IUPAC name of [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-[[5-[(5-acetamido-2-methyl-4-oxo-6-sulfanylhexanoyl)amino]-2-[4-[(2-amino-3-phenylpropanoyl)amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamate (CID 161124969) is [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-[[5-[(5-acetamido-2-methyl-4-oxo-6-sulfanylhexanoyl)amino]-2-[4-[(2-amino-3-phenylpropanoyl)amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamate.

What is the SMILES notation for [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-[[5-[(5-acetamido-2-methyl-4-oxo-6-sulfanylhexanoyl)amino]-2-[4-[(2-amino-3-phenylpropanoyl)amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamate?

The canonical SMILES for [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-[[5-[(5-acetamido-2-methyl-4-oxo-6-sulfanylhexanoyl)amino]-2-[4-[(2-amino-3-phenylpropanoyl)amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamate is CC(=O)NC(CS)C(=O)CC(C)C(=O)NC(C)C(=O)CC(CCCCNC(=O)C(N)Cc1ccccc1)C(=O)NCCN(C)C(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314.

What is the InChIKey of [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-[[5-[(5-acetamido-2-methyl-4-oxo-6-sulfanylhexanoyl)amino]-2-[4-[(2-amino-3-phenylpropanoyl)amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamate?

The InChIKey is QXNXZSHTUXWSED-GDPJQFJMSA-N. The full InChI is InChI=1S/C52H71N7O11S/c1-30(24-41(63)38(29-71)57-32(3)60)47(64)56-31(2)40(62)26-36(12-8-9-20-54-49(66)37(53)25-33-10-6-5-7-11-33)48(65)55-21-23-58(4)50(67)69-42-16-15-35-27-43-52(68)18-17-39(61)46-51(52,44(35)45(42)70-46)19-22-59(43)28-34-13-14-34/h5-7,10-11,15-16,30-31,34,36-38,43,46,68,71H,8-9,12-14,17-29,53H2,1-4H3,(H,54,66)(H,55,65)(H,56,64)(H,57,60)/t30?,31?,36?,37?,38?,43-,46+,51+,52-/m1/s1.

What are the key properties of [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-[[5-[(5-acetamido-2-methyl-4-oxo-6-sulfanylhexanoyl)amino]-2-[4-[(2-amino-3-phenylpropanoyl)amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamate?

[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-[[5-[(5-acetamido-2-methyl-4-oxo-6-sulfanylhexanoyl)amino]-2-[4-[(2-amino-3-phenylpropanoyl)amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamate has a molecular weight of 1002.24 g/mol, XLogP of 2.33, 25 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-[[5-[(5-acetamido-2-methyl-4-oxo-6-sulfanylhexanoyl)amino]-2-[4-[(2-amino-3-phenylpropanoyl)amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 161124969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).