[1-[[2-[[1-[2-[3-[[(4E)-4-ethenyl-3-hydroxyhepta-4,6-dien-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid

C37H63N5O9 — CID 144997629

About [1-[[2-[[1-[2-[3-[[(4E)-4-ethenyl-3-hydroxyhepta-4,6-dien-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid

[1-[[2-[[1-[2-[3-[[(4E)-4-ethenyl-3-hydroxyhepta-4,6-dien-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 144997629) has the molecular formula C37H63N5O9 and a molecular weight of 721.94 g/mol. Its IUPAC name is [1-[[2-[[1-[2-[3-[[(4E)-4-ethenyl-3-hydroxyhepta-4,6-dien-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [1-[[2-[[1-[2-[3-[[(4E)-4-ethenyl-3-hydroxyhepta-4,6-dien-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
• PubChem CID: 144997629
• Molecular Formula: C37H63N5O9
• Molecular Weight: 721.94 g/mol
• Exact Mass: 721.46
• IUPAC Name: [1-[[2-[[1-[2-[3-[[(4E)-4-ethenyl-3-hydroxyhepta-4,6-dien-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
• SMILES: C=C/C=C(\C=C)C(O)C(C)NC(=O)C(C)C(OC)C1CCCN1C(=O)CC(OC)C(C(C)CC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)C(=O)O
• InChI: InChI=1S/C37H63N5O9/c1-13-17-26(15-3)33(45)25(8)39-35(46)24(7)34(51-12)27-18-16-19-42(27)29(43)20-28(50-11)32(23(6)14-2)40(9)30(44)21-38-36(47)31(22(4)5)41(10)37(48)49/h13,15,17,22-25,27-28,31-34,45H,1,3,14,16,18-21H2,2,4-12H3,(H,38,47)(H,39,46)(H,48,49)/b26-17+
• InChIKey: GLEMLGJRMXPWAO-YZSQISJMSA-N
• XLogP: 2.82
• TPSA: 178.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	721.94
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[2-[[1-[2-[3-[[(4E)-4-ethenyl-3-hydroxyhepta-4,6-dien-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

The IUPAC name of [1-[[2-[[1-[2-[3-[[(4E)-4-ethenyl-3-hydroxyhepta-4,6-dien-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (CID 144997629) is [1-[[2-[[1-[2-[3-[[(4E)-4-ethenyl-3-hydroxyhepta-4,6-dien-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [1-[[2-[[1-[2-[3-[[(4E)-4-ethenyl-3-hydroxyhepta-4,6-dien-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

The canonical SMILES for [1-[[2-[[1-[2-[3-[[(4E)-4-ethenyl-3-hydroxyhepta-4,6-dien-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is C=C/C=C(\C=C)C(O)C(C)NC(=O)C(C)C(OC)C1CCCN1C(=O)CC(OC)C(C(C)CC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)C(=O)O.

What is the InChIKey of [1-[[2-[[1-[2-[3-[[(4E)-4-ethenyl-3-hydroxyhepta-4,6-dien-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

The InChIKey is GLEMLGJRMXPWAO-YZSQISJMSA-N. The full InChI is InChI=1S/C37H63N5O9/c1-13-17-26(15-3)33(45)25(8)39-35(46)24(7)34(51-12)27-18-16-19-42(27)29(43)20-28(50-11)32(23(6)14-2)40(9)30(44)21-38-36(47)31(22(4)5)41(10)37(48)49/h13,15,17,22-25,27-28,31-34,45H,1,3,14,16,18-21H2,2,4-12H3,(H,38,47)(H,39,46)(H,48,49)/b26-17+.

What are the key properties of [1-[[2-[[1-[2-[3-[[(4E)-4-ethenyl-3-hydroxyhepta-4,6-dien-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

[1-[[2-[[1-[2-[3-[[(4E)-4-ethenyl-3-hydroxyhepta-4,6-dien-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid has a molecular weight of 721.94 g/mol, XLogP of 2.82, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[2-[[1-[2-[3-[[(4E)-4-ethenyl-3-hydroxyhepta-4,6-dien-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 144997629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).