N-[(3Z)-3-ethenyl-1-(1,3-thiazol-2-yl)hexa-3,5-dienyl]-3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[2-methyl-2-(methylamino)propanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanamide;propan-1-ol

C40H68N6O7S — CID 145285020

About N-[(3Z)-3-ethenyl-1-(1,3-thiazol-2-yl)hexa-3,5-dienyl]-3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[2-methyl-2-(methylamino)propanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanamide;propan-1-ol

N-[(3Z)-3-ethenyl-1-(1,3-thiazol-2-yl)hexa-3,5-dienyl]-3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[2-methyl-2-(methylamino)propanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanamide;propan-1-ol (PubChem CID 145285020) has the molecular formula C40H68N6O7S and a molecular weight of 777.09 g/mol. Its IUPAC name is N-[(3Z)-3-ethenyl-1-(1,3-thiazol-2-yl)hexa-3,5-dienyl]-3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[2-methyl-2-(methylamino)propanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanamide;propan-1-ol.

Molecular Properties

• Compound Name: N-[(3Z)-3-ethenyl-1-(1,3-thiazol-2-yl)hexa-3,5-dienyl]-3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[2-methyl-2-(methylamino)propanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanamide;propan-1-ol
• PubChem CID: 145285020
• Molecular Formula: C40H68N6O7S
• Molecular Weight: 777.09 g/mol
• Exact Mass: 776.49
• IUPAC Name: N-[(3Z)-3-ethenyl-1-(1,3-thiazol-2-yl)hexa-3,5-dienyl]-3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[2-methyl-2-(methylamino)propanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanamide;propan-1-ol
• SMILES: C=C/C=C(\C=C)CC(NC(=O)C(C)C(OC)C1CCCN1C(=O)CC(OC)C(C(C)CC)N(C)C(=O)CNC(=O)C(C)(C)NC)c1nccs1.CCCO
• InChI: InChI=1S/C37H60N6O6S.C3H8O/c1-12-16-26(14-3)21-27(35-39-18-20-50-35)41-34(46)25(5)33(49-11)28-17-15-19-43(28)30(44)22-29(48-10)32(24(4)13-2)42(9)31(45)23-40-36(47)37(6,7)38-8;1-2-3-4/h12,14,16,18,20,24-25,27-29,32-33,38H,1,3,13,15,17,19,21-23H2,2,4-11H3,(H,40,47)(H,41,46);4H,2-3H2,1H3/b26-16+
• InChIKey: IPGIQTXUBHHYBA-SAVLHYOGSA-N
• XLogP: 4.41
• TPSA: 162.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	777.09
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-3-ethenyl-1-(1,3-thiazol-2-yl)hexa-3,5-dienyl]-3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[2-methyl-2-(methylamino)propanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanamide;propan-1-ol?

The IUPAC name of N-[(3Z)-3-ethenyl-1-(1,3-thiazol-2-yl)hexa-3,5-dienyl]-3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[2-methyl-2-(methylamino)propanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanamide;propan-1-ol (CID 145285020) is N-[(3Z)-3-ethenyl-1-(1,3-thiazol-2-yl)hexa-3,5-dienyl]-3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[2-methyl-2-(methylamino)propanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanamide;propan-1-ol.

What is the SMILES notation for N-[(3Z)-3-ethenyl-1-(1,3-thiazol-2-yl)hexa-3,5-dienyl]-3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[2-methyl-2-(methylamino)propanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanamide;propan-1-ol?

The canonical SMILES for N-[(3Z)-3-ethenyl-1-(1,3-thiazol-2-yl)hexa-3,5-dienyl]-3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[2-methyl-2-(methylamino)propanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanamide;propan-1-ol is C=C/C=C(\C=C)CC(NC(=O)C(C)C(OC)C1CCCN1C(=O)CC(OC)C(C(C)CC)N(C)C(=O)CNC(=O)C(C)(C)NC)c1nccs1.CCCO.

What is the InChIKey of N-[(3Z)-3-ethenyl-1-(1,3-thiazol-2-yl)hexa-3,5-dienyl]-3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[2-methyl-2-(methylamino)propanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanamide;propan-1-ol?

The InChIKey is IPGIQTXUBHHYBA-SAVLHYOGSA-N. The full InChI is InChI=1S/C37H60N6O6S.C3H8O/c1-12-16-26(14-3)21-27(35-39-18-20-50-35)41-34(46)25(5)33(49-11)28-17-15-19-43(28)30(44)22-29(48-10)32(24(4)13-2)42(9)31(45)23-40-36(47)37(6,7)38-8;1-2-3-4/h12,14,16,18,20,24-25,27-29,32-33,38H,1,3,13,15,17,19,21-23H2,2,4-11H3,(H,40,47)(H,41,46);4H,2-3H2,1H3/b26-16+;.

What are the key properties of N-[(3Z)-3-ethenyl-1-(1,3-thiazol-2-yl)hexa-3,5-dienyl]-3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[2-methyl-2-(methylamino)propanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanamide;propan-1-ol?

N-[(3Z)-3-ethenyl-1-(1,3-thiazol-2-yl)hexa-3,5-dienyl]-3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[2-methyl-2-(methylamino)propanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanamide;propan-1-ol has a molecular weight of 777.09 g/mol, XLogP of 4.41, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3Z)-3-ethenyl-1-(1,3-thiazol-2-yl)hexa-3,5-dienyl]-3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[2-methyl-2-(methylamino)propanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanamide;propan-1-ol is sourced from PubChem (CID 145285020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).