4-[[1-[2-[4-[[[[(1Z,3Z,5Z)-1-bromohepta-1,3,5-trien-2-yl]amino]-cyclobutylidenemethyl]amino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid

C33H38BrN3O5 — CID 142036481

About 4-[[1-[2-[4-[[[[(1Z,3Z,5Z)-1-bromohepta-1,3,5-trien-2-yl]amino]-cyclobutylidenemethyl]amino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid

4-[[1-[2-[4-[[[[(1Z,3Z,5Z)-1-bromohepta-1,3,5-trien-2-yl]amino]-cyclobutylidenemethyl]amino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid (PubChem CID 142036481) has the molecular formula C33H38BrN3O5 and a molecular weight of 636.59 g/mol. Its IUPAC name is 4-[[1-[2-[4-[[[[(1Z,3Z,5Z)-1-bromohepta-1,3,5-trien-2-yl]amino]-cyclobutylidenemethyl]amino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[[1-[2-[4-[[[[(1Z,3Z,5Z)-1-bromohepta-1,3,5-trien-2-yl]amino]-cyclobutylidenemethyl]amino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
• PubChem CID: 142036481
• Molecular Formula: C33H38BrN3O5
• Molecular Weight: 636.59 g/mol
• Exact Mass: 635.20
• IUPAC Name: 4-[[1-[2-[4-[[[[(1Z,3Z,5Z)-1-bromohepta-1,3,5-trien-2-yl]amino]-cyclobutylidenemethyl]amino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
• SMILES: C/C=C\C=C/C(=C/Br)NC(Nc1ccc(CC(=O)N2CCCC2COc2ccc(C(=O)O)cc2)cc1OC)=C1CCC1
• InChI: InChI=1S/C33H38BrN3O5/c1-3-4-5-10-26(21-34)35-32(24-8-6-9-24)36-29-17-12-23(19-30(29)41-2)20-31(38)37-18-7-11-27(37)22-42-28-15-13-25(14-16-28)33(39)40/h3-5,10,12-17,19,21,27,35-36H,6-9,11,18,20,22H2,1-2H3,(H,39,40)/b4-3-,10-5-,26-21-
• InChIKey: AELVHUMNKXIBIR-GEUXPPHKSA-N
• XLogP: 6.77
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.59
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-[4-[[[[(1Z,3Z,5Z)-1-bromohepta-1,3,5-trien-2-yl]amino]-cyclobutylidenemethyl]amino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid?

The IUPAC name of 4-[[1-[2-[4-[[[[(1Z,3Z,5Z)-1-bromohepta-1,3,5-trien-2-yl]amino]-cyclobutylidenemethyl]amino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid (CID 142036481) is 4-[[1-[2-[4-[[[[(1Z,3Z,5Z)-1-bromohepta-1,3,5-trien-2-yl]amino]-cyclobutylidenemethyl]amino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid.

What is the SMILES notation for 4-[[1-[2-[4-[[[[(1Z,3Z,5Z)-1-bromohepta-1,3,5-trien-2-yl]amino]-cyclobutylidenemethyl]amino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid?

The canonical SMILES for 4-[[1-[2-[4-[[[[(1Z,3Z,5Z)-1-bromohepta-1,3,5-trien-2-yl]amino]-cyclobutylidenemethyl]amino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid is C/C=C\C=C/C(=C/Br)NC(Nc1ccc(CC(=O)N2CCCC2COc2ccc(C(=O)O)cc2)cc1OC)=C1CCC1.

What is the InChIKey of 4-[[1-[2-[4-[[[[(1Z,3Z,5Z)-1-bromohepta-1,3,5-trien-2-yl]amino]-cyclobutylidenemethyl]amino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid?

The InChIKey is AELVHUMNKXIBIR-GEUXPPHKSA-N. The full InChI is InChI=1S/C33H38BrN3O5/c1-3-4-5-10-26(21-34)35-32(24-8-6-9-24)36-29-17-12-23(19-30(29)41-2)20-31(38)37-18-7-11-27(37)22-42-28-15-13-25(14-16-28)33(39)40/h3-5,10,12-17,19,21,27,35-36H,6-9,11,18,20,22H2,1-2H3,(H,39,40)/b4-3-,10-5-,26-21-.

What are the key properties of 4-[[1-[2-[4-[[[[(1Z,3Z,5Z)-1-bromohepta-1,3,5-trien-2-yl]amino]-cyclobutylidenemethyl]amino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid?

4-[[1-[2-[4-[[[[(1Z,3Z,5Z)-1-bromohepta-1,3,5-trien-2-yl]amino]-cyclobutylidenemethyl]amino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid has a molecular weight of 636.59 g/mol, XLogP of 6.77, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[2-[4-[[[[(1Z,3Z,5Z)-1-bromohepta-1,3,5-trien-2-yl]amino]-cyclobutylidenemethyl]amino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 142036481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).