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

C40H54Cl2N8O3 — CID 142035903

IUPACN-benzyl-2-[[2-[[3-[(2,6-dichlorophenyl)methylamino]-4-(2-pyrrolidin-1-ylethanimidoyl)phenyl]carbamoylamino]acetyl]amino]-4-(heptylamino)butanamide
SMILES[H]/N=C(\CN1CCCC1)c1ccc(NC(=O)NCC(=O)NC(CCNCCCCCCC)C(=O)NCc2ccccc2)cc1NCc1c(Cl)cccc1Cl
InChIInChI=1S/C40H54Cl2N8O3/c1-2-3-4-5-9-20-44-21-19-36(39(52)46-25-29-13-7-6-8-14-29)49-38(51)27-47-40(53)48-30-17-18-31(35(43)28-50-22-10-11-23-50)37(24-30)45-26-32-33(41)15-12-16-34(32)42/h6-8,12-18,24,36,43-45H,2-5,9-11,19-23,25-28H2,1H3,(H,46,52)(H,49,51)(H2,47,48,53)/b43-35+
InChIKeyBSBQFQFOYKJUEB-AMOOHMQNSA-N
MW765.83 g/mol
LogP6.94
Rot. Bonds22

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

N-benzyl-2-[[2-[[3-[(2,6-dichlorophenyl)methylamino]-4-(2-pyrrolidin-1-ylethanimidoyl)phenyl]carbamoylamino]acetyl]amino]-4-(heptylamino)butanamide (PubChem CID 142035903) has the molecular formula C40H54Cl2N8O3 and a molecular weight of 765.83 g/mol. Its IUPAC name is N-benzyl-2-[[2-[[3-[(2,6-dichlorophenyl)methylamino]-4-(2-pyrrolidin-1-ylethanimidoyl)phenyl]carbamoylamino]acetyl]amino]-4-(heptylamino)butanamide.

Molecular Properties

Compound NameN-benzyl-2-[[2-[[3-[(2,6-dichlorophenyl)methylamino]-4-(2-pyrrolidin-1-ylethanimidoyl)phenyl]carbamoylamino]acetyl]amino]-4-(heptylamino)butanamide
PubChem CID142035903
Molecular FormulaC40H54Cl2N8O3
Molecular Weight765.83 g/mol
Exact Mass764.37
IUPAC NameN-benzyl-2-[[2-[[3-[(2,6-dichlorophenyl)methylamino]-4-(2-pyrrolidin-1-ylethanimidoyl)phenyl]carbamoylamino]acetyl]amino]-4-(heptylamino)butanamide
SMILES[H]/N=C(\CN1CCCC1)c1ccc(NC(=O)NCC(=O)NC(CCNCCCCCCC)C(=O)NCc2ccccc2)cc1NCc1c(Cl)cccc1Cl
InChIInChI=1S/C40H54Cl2N8O3/c1-2-3-4-5-9-20-44-21-19-36(39(52)46-25-29-13-7-6-8-14-29)49-38(51)27-47-40(53)48-30-17-18-31(35(43)28-50-22-10-11-23-50)37(24-30)45-26-32-33(41)15-12-16-34(32)42/h6-8,12-18,24,36,43-45H,2-5,9-11,19-23,25-28H2,1H3,(H,46,52)(H,49,51)(H2,47,48,53)/b43-35+
InChIKeyBSBQFQFOYKJUEB-AMOOHMQNSA-N
XLogP6.94
TPSA150.48 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500765.83
LogP ≤ 56.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[2-[[3-[(2,6-dichlorophenyl)methylamino]-4-(2-pyrrolidin-1-ylethanimidoyl)phenyl]carbamoylamino]acetyl]amino]-4-(heptylamino)butanamide?
The IUPAC name of N-benzyl-2-[[2-[[3-[(2,6-dichlorophenyl)methylamino]-4-(2-pyrrolidin-1-ylethanimidoyl)phenyl]carbamoylamino]acetyl]amino]-4-(heptylamino)butanamide (CID 142035903) is N-benzyl-2-[[2-[[3-[(2,6-dichlorophenyl)methylamino]-4-(2-pyrrolidin-1-ylethanimidoyl)phenyl]carbamoylamino]acetyl]amino]-4-(heptylamino)butanamide.
What is the SMILES notation for N-benzyl-2-[[2-[[3-[(2,6-dichlorophenyl)methylamino]-4-(2-pyrrolidin-1-ylethanimidoyl)phenyl]carbamoylamino]acetyl]amino]-4-(heptylamino)butanamide?
The canonical SMILES for N-benzyl-2-[[2-[[3-[(2,6-dichlorophenyl)methylamino]-4-(2-pyrrolidin-1-ylethanimidoyl)phenyl]carbamoylamino]acetyl]amino]-4-(heptylamino)butanamide is [H]/N=C(\CN1CCCC1)c1ccc(NC(=O)NCC(=O)NC(CCNCCCCCCC)C(=O)NCc2ccccc2)cc1NCc1c(Cl)cccc1Cl.
What is the InChIKey of N-benzyl-2-[[2-[[3-[(2,6-dichlorophenyl)methylamino]-4-(2-pyrrolidin-1-ylethanimidoyl)phenyl]carbamoylamino]acetyl]amino]-4-(heptylamino)butanamide?
The InChIKey is BSBQFQFOYKJUEB-AMOOHMQNSA-N. The full InChI is InChI=1S/C40H54Cl2N8O3/c1-2-3-4-5-9-20-44-21-19-36(39(52)46-25-29-13-7-6-8-14-29)49-38(51)27-47-40(53)48-30-17-18-31(35(43)28-50-22-10-11-23-50)37(24-30)45-26-32-33(41)15-12-16-34(32)42/h6-8,12-18,24,36,43-45H,2-5,9-11,19-23,25-28H2,1H3,(H,46,52)(H,49,51)(H2,47,48,53)/b43-35+.
What are the key properties of N-benzyl-2-[[2-[[3-[(2,6-dichlorophenyl)methylamino]-4-(2-pyrrolidin-1-ylethanimidoyl)phenyl]carbamoylamino]acetyl]amino]-4-(heptylamino)butanamide?
N-benzyl-2-[[2-[[3-[(2,6-dichlorophenyl)methylamino]-4-(2-pyrrolidin-1-ylethanimidoyl)phenyl]carbamoylamino]acetyl]amino]-4-(heptylamino)butanamide has a molecular weight of 765.83 g/mol, XLogP of 6.94, 22 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[2-[[3-[(2,6-dichlorophenyl)methylamino]-4-(2-pyrrolidin-1-ylethanimidoyl)phenyl]carbamoylamino]acetyl]amino]-4-(heptylamino)butanamide is sourced from PubChem (CID 142035903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).