2-(6-carbamimidoyl-1H-benzimidazol-2-yl)-N-[[4-[[2-[[4-[[[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)acetyl]amino]methyl]phenyl]methylamino]ethylamino]methyl]phenyl]methyl]acetamide

C38H42N12O2 — CID 20649511

IUPAC2-(6-carbamimidoyl-1H-benzimidazol-2-yl)-N-[[4-[[2-[[4-[[[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)acetyl]amino]methyl]phenyl]methylamino]ethylamino]methyl]phenyl]methyl]acetamide
SMILES[H]/N=C(\N)c1ccc2nc(CC(=O)NCc3ccc(CNCCNCc4ccc(CNC(=O)Cc5nc6ccc(/C(N)=N/[H])cc6[nH]5)cc4)cc3)[nH]c2c1
InChIInChI=1S/C38H42N12O2/c39-37(40)27-9-11-29-31(15-27)49-33(47-29)17-35(51)45-21-25-5-1-23(2-6-25)19-43-13-14-44-20-24-3-7-26(8-4-24)22-46-36(52)18-34-48-30-12-10-28(38(41)42)16-32(30)50-34/h1-12,15-16,43-44H,13-14,17-22H2,(H3,39,40)(H3,41,42)(H,45,51)(H,46,52)(H,47,49)(H,48,50)
InChIKeyOLXNTCYEVIBDJX-UHFFFAOYSA-N
MW698.84 g/mol
LogP2.60
Rot. Bonds17

About 2-(6-carbamimidoyl-1H-benzimidazol-2-yl)-N-[[4-[[2-[[4-[[[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)acetyl]amino]methyl]phenyl]methylamino]ethylamino]methyl]phenyl]methyl]acetamide

2-(6-carbamimidoyl-1H-benzimidazol-2-yl)-N-[[4-[[2-[[4-[[[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)acetyl]amino]methyl]phenyl]methylamino]ethylamino]methyl]phenyl]methyl]acetamide (PubChem CID 20649511) has the molecular formula C38H42N12O2 and a molecular weight of 698.84 g/mol. Its IUPAC name is 2-(6-carbamimidoyl-1H-benzimidazol-2-yl)-N-[[4-[[2-[[4-[[[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)acetyl]amino]methyl]phenyl]methylamino]ethylamino]methyl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(6-carbamimidoyl-1H-benzimidazol-2-yl)-N-[[4-[[2-[[4-[[[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)acetyl]amino]methyl]phenyl]methylamino]ethylamino]methyl]phenyl]methyl]acetamide
PubChem CID20649511
Molecular FormulaC38H42N12O2
Molecular Weight698.84 g/mol
Exact Mass698.36
IUPAC Name2-(6-carbamimidoyl-1H-benzimidazol-2-yl)-N-[[4-[[2-[[4-[[[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)acetyl]amino]methyl]phenyl]methylamino]ethylamino]methyl]phenyl]methyl]acetamide
SMILES[H]/N=C(\N)c1ccc2nc(CC(=O)NCc3ccc(CNCCNCc4ccc(CNC(=O)Cc5nc6ccc(/C(N)=N/[H])cc6[nH]5)cc4)cc3)[nH]c2c1
InChIInChI=1S/C38H42N12O2/c39-37(40)27-9-11-29-31(15-27)49-33(47-29)17-35(51)45-21-25-5-1-23(2-6-25)19-43-13-14-44-20-24-3-7-26(8-4-24)22-46-36(52)18-34-48-30-12-10-28(38(41)42)16-32(30)50-34/h1-12,15-16,43-44H,13-14,17-22H2,(H3,39,40)(H3,41,42)(H,45,51)(H,46,52)(H,47,49)(H,48,50)
InChIKeyOLXNTCYEVIBDJX-UHFFFAOYSA-N
XLogP2.60
TPSA239.36 Ų
H-Bond Donors10
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.84
LogP ≤ 52.60
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carboxamide
CID 54430796
2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboxylic acid
CID 70082480
2-(1H-benzimidazol-2-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 2393619
2-(1H-benzimidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide;dihydrochloride
CID 153286784
4-[(6-acetyl-1H-benzimidazol-2-yl)methylamino]benzenecarboximidamide;methanamine
CID 143158639
2-[(6-methyl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
CID 54496754
N-butyl-2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-1H-benzimidazole-4-carboxamide
CID 70082194
2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
CID 10991007
2-[4-[[(5-carbamimidoyl-1H-indole-2-carbonyl)amino]methyl]phenyl]acetic acid
CID 10760306
2-[4-[[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenyl]methyl]phenyl]-3H-benzimidazole-5-carboximidamide
CID 10227902
2-[(E)-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethenyl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride
CID 6918212
2-ethyl-N-[(4-methylphenyl)methyl]-3H-benzimidazole-5-carboxamide
CID 110765518

Frequently Asked Questions

What is the IUPAC name of 2-(6-carbamimidoyl-1H-benzimidazol-2-yl)-N-[[4-[[2-[[4-[[[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)acetyl]amino]methyl]phenyl]methylamino]ethylamino]methyl]phenyl]methyl]acetamide?
The IUPAC name of 2-(6-carbamimidoyl-1H-benzimidazol-2-yl)-N-[[4-[[2-[[4-[[[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)acetyl]amino]methyl]phenyl]methylamino]ethylamino]methyl]phenyl]methyl]acetamide (CID 20649511) is 2-(6-carbamimidoyl-1H-benzimidazol-2-yl)-N-[[4-[[2-[[4-[[[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)acetyl]amino]methyl]phenyl]methylamino]ethylamino]methyl]phenyl]methyl]acetamide.
What is the SMILES notation for 2-(6-carbamimidoyl-1H-benzimidazol-2-yl)-N-[[4-[[2-[[4-[[[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)acetyl]amino]methyl]phenyl]methylamino]ethylamino]methyl]phenyl]methyl]acetamide?
The canonical SMILES for 2-(6-carbamimidoyl-1H-benzimidazol-2-yl)-N-[[4-[[2-[[4-[[[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)acetyl]amino]methyl]phenyl]methylamino]ethylamino]methyl]phenyl]methyl]acetamide is [H]/N=C(\N)c1ccc2nc(CC(=O)NCc3ccc(CNCCNCc4ccc(CNC(=O)Cc5nc6ccc(/C(N)=N/[H])cc6[nH]5)cc4)cc3)[nH]c2c1.
What is the InChIKey of 2-(6-carbamimidoyl-1H-benzimidazol-2-yl)-N-[[4-[[2-[[4-[[[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)acetyl]amino]methyl]phenyl]methylamino]ethylamino]methyl]phenyl]methyl]acetamide?
The InChIKey is OLXNTCYEVIBDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N12O2/c39-37(40)27-9-11-29-31(15-27)49-33(47-29)17-35(51)45-21-25-5-1-23(2-6-25)19-43-13-14-44-20-24-3-7-26(8-4-24)22-46-36(52)18-34-48-30-12-10-28(38(41)42)16-32(30)50-34/h1-12,15-16,43-44H,13-14,17-22H2,(H3,39,40)(H3,41,42)(H,45,51)(H,46,52)(H,47,49)(H,48,50).
What are the key properties of 2-(6-carbamimidoyl-1H-benzimidazol-2-yl)-N-[[4-[[2-[[4-[[[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)acetyl]amino]methyl]phenyl]methylamino]ethylamino]methyl]phenyl]methyl]acetamide?
2-(6-carbamimidoyl-1H-benzimidazol-2-yl)-N-[[4-[[2-[[4-[[[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)acetyl]amino]methyl]phenyl]methylamino]ethylamino]methyl]phenyl]methyl]acetamide has a molecular weight of 698.84 g/mol, XLogP of 2.60, 17 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-carbamimidoyl-1H-benzimidazol-2-yl)-N-[[4-[[2-[[4-[[[2-(6-carbamimidoyl-1H-benzimidazol-2-yl)acetyl]amino]methyl]phenyl]methylamino]ethylamino]methyl]phenyl]methyl]acetamide is sourced from PubChem (CID 20649511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).