[(1S,10R)-2-butanoyl-11-methyl-3-oxa-11-azatetracyclo[6.4.1.11,10.04,13]tetradeca-4,6,8(13)-trien-5-yl] N-[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate

C27H41N7O5 — CID 118099547

About [(1S,10R)-2-butanoyl-11-methyl-3-oxa-11-azatetracyclo[6.4.1.11,10.04,13]tetradeca-4,6,8(13)-trien-5-yl] N-[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate

[(1S,10R)-2-butanoyl-11-methyl-3-oxa-11-azatetracyclo[6.4.1.11,10.04,13]tetradeca-4,6,8(13)-trien-5-yl] N-[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate (PubChem CID 118099547) has the molecular formula C27H41N7O5 and a molecular weight of 543.67 g/mol. Its IUPAC name is [(1S,10R)-2-butanoyl-11-methyl-3-oxa-11-azatetracyclo[6.4.1.11,10.04,13]tetradeca-4,6,8(13)-trien-5-yl] N-[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [(1S,10R)-2-butanoyl-11-methyl-3-oxa-11-azatetracyclo[6.4.1.11,10.04,13]tetradeca-4,6,8(13)-trien-5-yl] N-[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate
• PubChem CID: 118099547
• Molecular Formula: C27H41N7O5
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.32
• IUPAC Name: [(1S,10R)-2-butanoyl-11-methyl-3-oxa-11-azatetracyclo[6.4.1.11,10.04,13]tetradeca-4,6,8(13)-trien-5-yl] N-[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate
• SMILES: CCCC(=O)C1Oc2c(OC(=O)N(C)CCNC(=O)[C@@H](N)CCCN=C(N)N)ccc3c2[C@]12C[C@@H](C3)N(C)C2
• InChI: InChI=1S/C27H41N7O5/c1-4-6-19(35)23-27-14-17(34(3)15-27)13-16-8-9-20(22(39-23)21(16)27)38-26(37)33(2)12-11-31-24(36)18(28)7-5-10-32-25(29)30/h8-9,17-18,23H,4-7,10-15,28H2,1-3H3,(H,31,36)(H4,29,30,32)/t17-,18+,23?,27-/m1/s1
• InChIKey: BWVGXRINNDWZQP-DVENBPSASA-N
• XLogP: 0.24
• TPSA: 178.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	4
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,10R)-2-butanoyl-11-methyl-3-oxa-11-azatetracyclo[6.4.1.11,10.04,13]tetradeca-4,6,8(13)-trien-5-yl] N-[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate?

The IUPAC name of [(1S,10R)-2-butanoyl-11-methyl-3-oxa-11-azatetracyclo[6.4.1.11,10.04,13]tetradeca-4,6,8(13)-trien-5-yl] N-[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate (CID 118099547) is [(1S,10R)-2-butanoyl-11-methyl-3-oxa-11-azatetracyclo[6.4.1.11,10.04,13]tetradeca-4,6,8(13)-trien-5-yl] N-[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate.

What is the SMILES notation for [(1S,10R)-2-butanoyl-11-methyl-3-oxa-11-azatetracyclo[6.4.1.11,10.04,13]tetradeca-4,6,8(13)-trien-5-yl] N-[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate?

The canonical SMILES for [(1S,10R)-2-butanoyl-11-methyl-3-oxa-11-azatetracyclo[6.4.1.11,10.04,13]tetradeca-4,6,8(13)-trien-5-yl] N-[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate is CCCC(=O)C1Oc2c(OC(=O)N(C)CCNC(=O)[C@@H](N)CCCN=C(N)N)ccc3c2[C@]12C[C@@H](C3)N(C)C2.

What is the InChIKey of [(1S,10R)-2-butanoyl-11-methyl-3-oxa-11-azatetracyclo[6.4.1.11,10.04,13]tetradeca-4,6,8(13)-trien-5-yl] N-[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate?

The InChIKey is BWVGXRINNDWZQP-DVENBPSASA-N. The full InChI is InChI=1S/C27H41N7O5/c1-4-6-19(35)23-27-14-17(34(3)15-27)13-16-8-9-20(22(39-23)21(16)27)38-26(37)33(2)12-11-31-24(36)18(28)7-5-10-32-25(29)30/h8-9,17-18,23H,4-7,10-15,28H2,1-3H3,(H,31,36)(H4,29,30,32)/t17-,18+,23?,27-/m1/s1.

What are the key properties of [(1S,10R)-2-butanoyl-11-methyl-3-oxa-11-azatetracyclo[6.4.1.11,10.04,13]tetradeca-4,6,8(13)-trien-5-yl] N-[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate?

[(1S,10R)-2-butanoyl-11-methyl-3-oxa-11-azatetracyclo[6.4.1.11,10.04,13]tetradeca-4,6,8(13)-trien-5-yl] N-[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate has a molecular weight of 543.67 g/mol, XLogP of 0.24, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,10R)-2-butanoyl-11-methyl-3-oxa-11-azatetracyclo[6.4.1.11,10.04,13]tetradeca-4,6,8(13)-trien-5-yl] N-[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 118099547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).