4-amino-N-benzyl-2-[[2-[[3-[(2-chloro-6-methylphenyl)methylamino]-4-(2-pyrrolidin-1-ylethanimidoyl)phenyl]carbamoylamino]acetyl]amino]butanamide

C34H43ClN8O3 — CID 142035890

About 4-amino-N-benzyl-2-[[2-[[3-[(2-chloro-6-methylphenyl)methylamino]-4-(2-pyrrolidin-1-ylethanimidoyl)phenyl]carbamoylamino]acetyl]amino]butanamide

4-amino-N-benzyl-2-[[2-[[3-[(2-chloro-6-methylphenyl)methylamino]-4-(2-pyrrolidin-1-ylethanimidoyl)phenyl]carbamoylamino]acetyl]amino]butanamide (PubChem CID 142035890) has the molecular formula C34H43ClN8O3 and a molecular weight of 647.22 g/mol. Its IUPAC name is 4-amino-N-benzyl-2-[[2-[[3-[(2-chloro-6-methylphenyl)methylamino]-4-(2-pyrrolidin-1-ylethanimidoyl)phenyl]carbamoylamino]acetyl]amino]butanamide.

Molecular Properties

• Compound Name: 4-amino-N-benzyl-2-[[2-[[3-[(2-chloro-6-methylphenyl)methylamino]-4-(2-pyrrolidin-1-ylethanimidoyl)phenyl]carbamoylamino]acetyl]amino]butanamide
• PubChem CID: 142035890
• Molecular Formula: C34H43ClN8O3
• Molecular Weight: 647.22 g/mol
• Exact Mass: 646.31
• IUPAC Name: 4-amino-N-benzyl-2-[[2-[[3-[(2-chloro-6-methylphenyl)methylamino]-4-(2-pyrrolidin-1-ylethanimidoyl)phenyl]carbamoylamino]acetyl]amino]butanamide
• SMILES: [H]/N=C(\CN1CCCC1)c1ccc(NC(=O)NCC(=O)NC(CCN)C(=O)NCc2ccccc2)cc1NCc1c(C)cccc1Cl
• InChI: InChI=1S/C34H43ClN8O3/c1-23-8-7-11-28(35)27(23)20-38-31-18-25(12-13-26(31)29(37)22-43-16-5-6-17-43)41-34(46)40-21-32(44)42-30(14-15-36)33(45)39-19-24-9-3-2-4-10-24/h2-4,7-13,18,30,37-38H,5-6,14-17,19-22,36H2,1H3,(H,39,45)(H,42,44)(H2,40,41,46)/b37-29+
• InChIKey: KSRQETFEAOGNOF-SMTCOIIISA-N
• XLogP: 4.00
• TPSA: 164.47 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.22
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-benzyl-2-[[2-[[3-[(2-chloro-6-methylphenyl)methylamino]-4-(2-pyrrolidin-1-ylethanimidoyl)phenyl]carbamoylamino]acetyl]amino]butanamide?

The IUPAC name of 4-amino-N-benzyl-2-[[2-[[3-[(2-chloro-6-methylphenyl)methylamino]-4-(2-pyrrolidin-1-ylethanimidoyl)phenyl]carbamoylamino]acetyl]amino]butanamide (CID 142035890) is 4-amino-N-benzyl-2-[[2-[[3-[(2-chloro-6-methylphenyl)methylamino]-4-(2-pyrrolidin-1-ylethanimidoyl)phenyl]carbamoylamino]acetyl]amino]butanamide.

What is the SMILES notation for 4-amino-N-benzyl-2-[[2-[[3-[(2-chloro-6-methylphenyl)methylamino]-4-(2-pyrrolidin-1-ylethanimidoyl)phenyl]carbamoylamino]acetyl]amino]butanamide?

The canonical SMILES for 4-amino-N-benzyl-2-[[2-[[3-[(2-chloro-6-methylphenyl)methylamino]-4-(2-pyrrolidin-1-ylethanimidoyl)phenyl]carbamoylamino]acetyl]amino]butanamide is [H]/N=C(\CN1CCCC1)c1ccc(NC(=O)NCC(=O)NC(CCN)C(=O)NCc2ccccc2)cc1NCc1c(C)cccc1Cl.

What is the InChIKey of 4-amino-N-benzyl-2-[[2-[[3-[(2-chloro-6-methylphenyl)methylamino]-4-(2-pyrrolidin-1-ylethanimidoyl)phenyl]carbamoylamino]acetyl]amino]butanamide?

The InChIKey is KSRQETFEAOGNOF-SMTCOIIISA-N. The full InChI is InChI=1S/C34H43ClN8O3/c1-23-8-7-11-28(35)27(23)20-38-31-18-25(12-13-26(31)29(37)22-43-16-5-6-17-43)41-34(46)40-21-32(44)42-30(14-15-36)33(45)39-19-24-9-3-2-4-10-24/h2-4,7-13,18,30,37-38H,5-6,14-17,19-22,36H2,1H3,(H,39,45)(H,42,44)(H2,40,41,46)/b37-29+.

What are the key properties of 4-amino-N-benzyl-2-[[2-[[3-[(2-chloro-6-methylphenyl)methylamino]-4-(2-pyrrolidin-1-ylethanimidoyl)phenyl]carbamoylamino]acetyl]amino]butanamide?

4-amino-N-benzyl-2-[[2-[[3-[(2-chloro-6-methylphenyl)methylamino]-4-(2-pyrrolidin-1-ylethanimidoyl)phenyl]carbamoylamino]acetyl]amino]butanamide has a molecular weight of 647.22 g/mol, XLogP of 4.00, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-benzyl-2-[[2-[[3-[(2-chloro-6-methylphenyl)methylamino]-4-(2-pyrrolidin-1-ylethanimidoyl)phenyl]carbamoylamino]acetyl]amino]butanamide is sourced from PubChem (CID 142035890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).