[(1S,5R,13R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2R)-2-[[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]piperidine-1-carboxylate

C36H51N7O7 — CID 163558823

About [(1S,5R,13R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2R)-2-[[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]piperidine-1-carboxylate

[(1S,5R,13R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2R)-2-[[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 163558823) has the molecular formula C36H51N7O7 and a molecular weight of 693.85 g/mol. Its IUPAC name is [(1S,5R,13R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2R)-2-[[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(1S,5R,13R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2R)-2-[[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]piperidine-1-carboxylate
• PubChem CID: 163558823
• Molecular Formula: C36H51N7O7
• Molecular Weight: 693.85 g/mol
• Exact Mass: 693.38
• IUPAC Name: [(1S,5R,13R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2R)-2-[[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]piperidine-1-carboxylate
• SMILES: COc1ccc2c3c1O[C@H]1C(OC(=O)N4CCCC[C@@H]4CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(C)=O)=CCC4[C@H](CCC[C@@]341)C2
• InChI: InChI=1S/C36H51N7O7/c1-20(41-21(2)44)32(45)42-26(10-7-16-39-34(37)38)33(46)40-19-24-9-4-5-17-43(24)35(47)49-28-14-12-25-22-8-6-15-36(25)29-23(18-22)11-13-27(48-3)30(29)50-31(28)36/h11,13-14,20,22,24-26,31H,4-10,12,15-19H2,1-3H3,(H,40,46)(H,41,44)(H,42,45)(H4,37,38,39)/t20-,22+,24+,25?,26-,31-,36-/m0/s1
• InChIKey: FPKYGAONPYORFI-BUWKTKFISA-N
• XLogP: 2.12
• TPSA: 199.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.85
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,13R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2R)-2-[[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]piperidine-1-carboxylate?

The IUPAC name of [(1S,5R,13R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2R)-2-[[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]piperidine-1-carboxylate (CID 163558823) is [(1S,5R,13R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2R)-2-[[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]piperidine-1-carboxylate.

What is the SMILES notation for [(1S,5R,13R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2R)-2-[[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]piperidine-1-carboxylate?

The canonical SMILES for [(1S,5R,13R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2R)-2-[[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]piperidine-1-carboxylate is COc1ccc2c3c1O[C@H]1C(OC(=O)N4CCCC[C@@H]4CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(C)=O)=CCC4[C@H](CCC[C@@]341)C2.

What is the InChIKey of [(1S,5R,13R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2R)-2-[[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]piperidine-1-carboxylate?

The InChIKey is FPKYGAONPYORFI-BUWKTKFISA-N. The full InChI is InChI=1S/C36H51N7O7/c1-20(41-21(2)44)32(45)42-26(10-7-16-39-34(37)38)33(46)40-19-24-9-4-5-17-43(24)35(47)49-28-14-12-25-22-8-6-15-36(25)29-23(18-22)11-13-27(48-3)30(29)50-31(28)36/h11,13-14,20,22,24-26,31H,4-10,12,15-19H2,1-3H3,(H,40,46)(H,41,44)(H,42,45)(H4,37,38,39)/t20-,22+,24+,25?,26-,31-,36-/m0/s1.

What are the key properties of [(1S,5R,13R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2R)-2-[[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]piperidine-1-carboxylate?

[(1S,5R,13R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2R)-2-[[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 693.85 g/mol, XLogP of 2.12, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5R,13R)-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2R)-2-[[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 163558823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).