[(1Z,4S,6Z)-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-[3-(methyldisulfanyl)propyl]carbamate

C35H53N3O7S2 — CID 121327794

About [(1Z,4S,6Z)-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-[3-(methyldisulfanyl)propyl]carbamate

[(1Z,4S,6Z)-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-[3-(methyldisulfanyl)propyl]carbamate (PubChem CID 121327794) has the molecular formula C35H53N3O7S2 and a molecular weight of 691.96 g/mol. Its IUPAC name is [(1Z,4S,6Z)-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-[3-(methyldisulfanyl)propyl]carbamate.

Molecular Properties

• Compound Name: [(1Z,4S,6Z)-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-[3-(methyldisulfanyl)propyl]carbamate
• PubChem CID: 121327794
• Molecular Formula: C35H53N3O7S2
• Molecular Weight: 691.96 g/mol
• Exact Mass: 691.33
• IUPAC Name: [(1Z,4S,6Z)-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-[3-(methyldisulfanyl)propyl]carbamate
• SMILES: C/C=C\C[C@@H](C/C=C\NC(=O)[C@@H](NC(=O)/C=C\C=C/C(C)=C/[C@H](C)[C@@H]1CC=C(OC)C(=O)O1)C(C)(C)C)OC(=O)NCCCSSC
• InChI: InChI=1S/C35H53N3O7S2/c1-9-10-16-27(44-34(42)37-22-14-23-47-46-8)17-13-21-36-32(40)31(35(4,5)6)38-30(39)18-12-11-15-25(2)24-26(3)28-19-20-29(43-7)33(41)45-28/h9-13,15,18,20-21,24,26-28,31H,14,16-17,19,22-23H2,1-8H3,(H,36,40)(H,37,42)(H,38,39)/b10-9-,15-11-,18-12-,21-13-,25-24+/t26-,27-,28-,31+/m0/s1
• InChIKey: RFRBPPMSWPVUER-MWDRDAEKSA-N
• XLogP: 6.54
• TPSA: 132.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.96
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1Z,4S,6Z)-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-[3-(methyldisulfanyl)propyl]carbamate?

The IUPAC name of [(1Z,4S,6Z)-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-[3-(methyldisulfanyl)propyl]carbamate (CID 121327794) is [(1Z,4S,6Z)-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-[3-(methyldisulfanyl)propyl]carbamate.

What is the SMILES notation for [(1Z,4S,6Z)-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-[3-(methyldisulfanyl)propyl]carbamate?

The canonical SMILES for [(1Z,4S,6Z)-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-[3-(methyldisulfanyl)propyl]carbamate is C/C=C\C[C@@H](C/C=C\NC(=O)[C@@H](NC(=O)/C=C\C=C/C(C)=C/[C@H](C)[C@@H]1CC=C(OC)C(=O)O1)C(C)(C)C)OC(=O)NCCCSSC.

What is the InChIKey of [(1Z,4S,6Z)-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-[3-(methyldisulfanyl)propyl]carbamate?

The InChIKey is RFRBPPMSWPVUER-MWDRDAEKSA-N. The full InChI is InChI=1S/C35H53N3O7S2/c1-9-10-16-27(44-34(42)37-22-14-23-47-46-8)17-13-21-36-32(40)31(35(4,5)6)38-30(39)18-12-11-15-25(2)24-26(3)28-19-20-29(43-7)33(41)45-28/h9-13,15,18,20-21,24,26-28,31H,14,16-17,19,22-23H2,1-8H3,(H,36,40)(H,37,42)(H,38,39)/b10-9-,15-11-,18-12-,21-13-,25-24+/t26-,27-,28-,31+/m0/s1.

What are the key properties of [(1Z,4S,6Z)-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-[3-(methyldisulfanyl)propyl]carbamate?

[(1Z,4S,6Z)-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-[3-(methyldisulfanyl)propyl]carbamate has a molecular weight of 691.96 g/mol, XLogP of 6.54, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1Z,4S,6Z)-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-[3-(methyldisulfanyl)propyl]carbamate is sourced from PubChem (CID 121327794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).