N-[2-[[1-[2-[3-[[(3Z)-3-ethenyl-1-(1,3-thiazol-2-yl)hexa-3,5-dienyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide

C38H62N6O6S — CID 145284916

About N-[2-[[1-[2-[3-[[(3Z)-3-ethenyl-1-(1,3-thiazol-2-yl)hexa-3,5-dienyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide

N-[2-[[1-[2-[3-[[(3Z)-3-ethenyl-1-(1,3-thiazol-2-yl)hexa-3,5-dienyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide (PubChem CID 145284916) has the molecular formula C38H62N6O6S and a molecular weight of 731.02 g/mol. Its IUPAC name is N-[2-[[1-[2-[3-[[(3Z)-3-ethenyl-1-(1,3-thiazol-2-yl)hexa-3,5-dienyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide.

Molecular Properties

• Compound Name: N-[2-[[1-[2-[3-[[(3Z)-3-ethenyl-1-(1,3-thiazol-2-yl)hexa-3,5-dienyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide
• PubChem CID: 145284916
• Molecular Formula: C38H62N6O6S
• Molecular Weight: 731.02 g/mol
• Exact Mass: 730.45
• IUPAC Name: N-[2-[[1-[2-[3-[[(3Z)-3-ethenyl-1-(1,3-thiazol-2-yl)hexa-3,5-dienyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide
• 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(NC)C(C)C)c1nccs1
• InChI: InChI=1S/C38H62N6O6S/c1-12-16-27(14-3)21-28(38-40-18-20-51-38)42-36(47)26(7)35(50-11)29-17-15-19-44(29)31(45)22-30(49-10)34(25(6)13-2)43(9)32(46)23-41-37(48)33(39-8)24(4)5/h12,14,16,18,20,24-26,28-30,33-35,39H,1,3,13,15,17,19,21-23H2,2,4-11H3,(H,41,48)(H,42,47)/b27-16+
• InChIKey: KYQQZKHABOKCHX-JVWAILMASA-N
• XLogP: 4.27
• TPSA: 142.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	731.02
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[2-[3-[[(3Z)-3-ethenyl-1-(1,3-thiazol-2-yl)hexa-3,5-dienyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide?

The IUPAC name of N-[2-[[1-[2-[3-[[(3Z)-3-ethenyl-1-(1,3-thiazol-2-yl)hexa-3,5-dienyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide (CID 145284916) is N-[2-[[1-[2-[3-[[(3Z)-3-ethenyl-1-(1,3-thiazol-2-yl)hexa-3,5-dienyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide.

What is the SMILES notation for N-[2-[[1-[2-[3-[[(3Z)-3-ethenyl-1-(1,3-thiazol-2-yl)hexa-3,5-dienyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide?

The canonical SMILES for N-[2-[[1-[2-[3-[[(3Z)-3-ethenyl-1-(1,3-thiazol-2-yl)hexa-3,5-dienyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide 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(NC)C(C)C)c1nccs1.

What is the InChIKey of N-[2-[[1-[2-[3-[[(3Z)-3-ethenyl-1-(1,3-thiazol-2-yl)hexa-3,5-dienyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide?

The InChIKey is KYQQZKHABOKCHX-JVWAILMASA-N. The full InChI is InChI=1S/C38H62N6O6S/c1-12-16-27(14-3)21-28(38-40-18-20-51-38)42-36(47)26(7)35(50-11)29-17-15-19-44(29)31(45)22-30(49-10)34(25(6)13-2)43(9)32(46)23-41-37(48)33(39-8)24(4)5/h12,14,16,18,20,24-26,28-30,33-35,39H,1,3,13,15,17,19,21-23H2,2,4-11H3,(H,41,48)(H,42,47)/b27-16+.

What are the key properties of N-[2-[[1-[2-[3-[[(3Z)-3-ethenyl-1-(1,3-thiazol-2-yl)hexa-3,5-dienyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide?

N-[2-[[1-[2-[3-[[(3Z)-3-ethenyl-1-(1,3-thiazol-2-yl)hexa-3,5-dienyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide has a molecular weight of 731.02 g/mol, XLogP of 4.27, 22 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-[2-[3-[[(3Z)-3-ethenyl-1-(1,3-thiazol-2-yl)hexa-3,5-dienyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide is sourced from PubChem (CID 145284916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).