[(1Z,4S)-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]-7-methylocta-1,6-dien-4-yl] N-(3-aminopropyl)carbamate

C35H54N4O7 — CID 144749488

About [(1Z,4S)-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]-7-methylocta-1,6-dien-4-yl] N-(3-aminopropyl)carbamate

[(1Z,4S)-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]-7-methylocta-1,6-dien-4-yl] N-(3-aminopropyl)carbamate (PubChem CID 144749488) has the molecular formula C35H54N4O7 and a molecular weight of 642.84 g/mol. Its IUPAC name is [(1Z,4S)-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]-7-methylocta-1,6-dien-4-yl] N-(3-aminopropyl)carbamate.

Molecular Properties

• Compound Name: [(1Z,4S)-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]-7-methylocta-1,6-dien-4-yl] N-(3-aminopropyl)carbamate
• PubChem CID: 144749488
• Molecular Formula: C35H54N4O7
• Molecular Weight: 642.84 g/mol
• Exact Mass: 642.40
• IUPAC Name: [(1Z,4S)-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]-7-methylocta-1,6-dien-4-yl] N-(3-aminopropyl)carbamate
• SMILES: COC1=CC[C@@H]([C@@H](C)/C=C(C)/C=C\C=C/C(=O)N[C@H](C(=O)N/C=C\C[C@H](CC=C(C)C)OC(=O)NCCCN)C(C)(C)C)OC1=O
• InChI: InChI=1S/C35H54N4O7/c1-24(2)16-17-27(45-34(43)38-22-12-20-36)14-11-21-37-32(41)31(35(5,6)7)39-30(40)15-10-9-13-25(3)23-26(4)28-18-19-29(44-8)33(42)46-28/h9-11,13,15-16,19,21,23,26-28,31H,12,14,17-18,20,22,36H2,1-8H3,(H,37,41)(H,38,43)(H,39,40)/b13-9-,15-10-,21-11-,25-23+/t26-,27+,28-,31+/m0/s1
• InChIKey: NEVXDWYOXDLUOU-LMXQZZQLSA-N
• XLogP: 4.88
• TPSA: 158.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.84
LogP ≤ 5	4.88
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': '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)-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]-7-methylocta-1,6-dien-4-yl] N-(3-aminopropyl)carbamate?

The IUPAC name of [(1Z,4S)-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]-7-methylocta-1,6-dien-4-yl] N-(3-aminopropyl)carbamate (CID 144749488) is [(1Z,4S)-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]-7-methylocta-1,6-dien-4-yl] N-(3-aminopropyl)carbamate.

What is the SMILES notation for [(1Z,4S)-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]-7-methylocta-1,6-dien-4-yl] N-(3-aminopropyl)carbamate?

The canonical SMILES for [(1Z,4S)-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]-7-methylocta-1,6-dien-4-yl] N-(3-aminopropyl)carbamate is COC1=CC[C@@H]([C@@H](C)/C=C(C)/C=C\C=C/C(=O)N[C@H](C(=O)N/C=C\C[C@H](CC=C(C)C)OC(=O)NCCCN)C(C)(C)C)OC1=O.

What is the InChIKey of [(1Z,4S)-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]-7-methylocta-1,6-dien-4-yl] N-(3-aminopropyl)carbamate?

The InChIKey is NEVXDWYOXDLUOU-LMXQZZQLSA-N. The full InChI is InChI=1S/C35H54N4O7/c1-24(2)16-17-27(45-34(43)38-22-12-20-36)14-11-21-37-32(41)31(35(5,6)7)39-30(40)15-10-9-13-25(3)23-26(4)28-18-19-29(44-8)33(42)46-28/h9-11,13,15-16,19,21,23,26-28,31H,12,14,17-18,20,22,36H2,1-8H3,(H,37,41)(H,38,43)(H,39,40)/b13-9-,15-10-,21-11-,25-23+/t26-,27+,28-,31+/m0/s1.

What are the key properties of [(1Z,4S)-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]-7-methylocta-1,6-dien-4-yl] N-(3-aminopropyl)carbamate?

[(1Z,4S)-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]-7-methylocta-1,6-dien-4-yl] N-(3-aminopropyl)carbamate has a molecular weight of 642.84 g/mol, XLogP of 4.88, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1Z,4S)-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]-7-methylocta-1,6-dien-4-yl] N-(3-aminopropyl)carbamate is sourced from PubChem (CID 144749488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).