N-[4-[4-chloro-5-[[4-[(2-phenylacetyl)amino]benzoyl]amino]-1H-benzimidazol-2-yl]phenyl]-4-[(2-phenylacetyl)amino]benzamide

C43H33ClN6O4 — CID 3106745

IUPACN-[4-[4-chloro-5-[[4-[(2-phenylacetyl)amino]benzoyl]amino]-1H-benzimidazol-2-yl]phenyl]-4-[(2-phenylacetyl)amino]benzamide
SMILESO=C(Cc1ccccc1)Nc1ccc(C(=O)Nc2ccc(-c3nc4c(Cl)c(NC(=O)c5ccc(NC(=O)Cc6ccccc6)cc5)ccc4[nH]3)cc2)cc1
InChIInChI=1S/C43H33ClN6O4/c44-39-35(49-43(54)31-15-21-33(22-16-31)46-38(52)26-28-9-5-2-6-10-28)23-24-36-40(39)50-41(48-36)29-11-17-34(18-12-29)47-42(53)30-13-19-32(20-14-30)45-37(51)25-27-7-3-1-4-8-27/h1-24H,25-26H2,(H,45,51)(H,46,52)(H,47,53)(H,48,50)(H,49,54)
InChIKeyGVNDCKJAAUZBCH-UHFFFAOYSA-N
MW733.23 g/mol
LogP8.75
Rot. Bonds11

About N-[4-[4-chloro-5-[[4-[(2-phenylacetyl)amino]benzoyl]amino]-1H-benzimidazol-2-yl]phenyl]-4-[(2-phenylacetyl)amino]benzamide

N-[4-[4-chloro-5-[[4-[(2-phenylacetyl)amino]benzoyl]amino]-1H-benzimidazol-2-yl]phenyl]-4-[(2-phenylacetyl)amino]benzamide (PubChem CID 3106745) has the molecular formula C43H33ClN6O4 and a molecular weight of 733.23 g/mol. Its IUPAC name is N-[4-[4-chloro-5-[[4-[(2-phenylacetyl)amino]benzoyl]amino]-1H-benzimidazol-2-yl]phenyl]-4-[(2-phenylacetyl)amino]benzamide.

Molecular Properties

Compound NameN-[4-[4-chloro-5-[[4-[(2-phenylacetyl)amino]benzoyl]amino]-1H-benzimidazol-2-yl]phenyl]-4-[(2-phenylacetyl)amino]benzamide
PubChem CID3106745
Molecular FormulaC43H33ClN6O4
Molecular Weight733.23 g/mol
Exact Mass732.23
IUPAC NameN-[4-[4-chloro-5-[[4-[(2-phenylacetyl)amino]benzoyl]amino]-1H-benzimidazol-2-yl]phenyl]-4-[(2-phenylacetyl)amino]benzamide
SMILESO=C(Cc1ccccc1)Nc1ccc(C(=O)Nc2ccc(-c3nc4c(Cl)c(NC(=O)c5ccc(NC(=O)Cc6ccccc6)cc5)ccc4[nH]3)cc2)cc1
InChIInChI=1S/C43H33ClN6O4/c44-39-35(49-43(54)31-15-21-33(22-16-31)46-38(52)26-28-9-5-2-6-10-28)23-24-36-40(39)50-41(48-36)29-11-17-34(18-12-29)47-42(53)30-13-19-32(20-14-30)45-37(51)25-27-7-3-1-4-8-27/h1-24H,25-26H2,(H,45,51)(H,46,52)(H,47,53)(H,48,50)(H,49,54)
InChIKeyGVNDCKJAAUZBCH-UHFFFAOYSA-N
XLogP8.75
TPSA145.08 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.23
LogP ≤ 58.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-chloro-5-[[4-[(2-phenylacetyl)amino]benzoyl]amino]-1H-benzimidazol-2-yl]phenyl]-4-[(2-phenylacetyl)amino]benzamide?
The IUPAC name of N-[4-[4-chloro-5-[[4-[(2-phenylacetyl)amino]benzoyl]amino]-1H-benzimidazol-2-yl]phenyl]-4-[(2-phenylacetyl)amino]benzamide (CID 3106745) is N-[4-[4-chloro-5-[[4-[(2-phenylacetyl)amino]benzoyl]amino]-1H-benzimidazol-2-yl]phenyl]-4-[(2-phenylacetyl)amino]benzamide.
What is the SMILES notation for N-[4-[4-chloro-5-[[4-[(2-phenylacetyl)amino]benzoyl]amino]-1H-benzimidazol-2-yl]phenyl]-4-[(2-phenylacetyl)amino]benzamide?
The canonical SMILES for N-[4-[4-chloro-5-[[4-[(2-phenylacetyl)amino]benzoyl]amino]-1H-benzimidazol-2-yl]phenyl]-4-[(2-phenylacetyl)amino]benzamide is O=C(Cc1ccccc1)Nc1ccc(C(=O)Nc2ccc(-c3nc4c(Cl)c(NC(=O)c5ccc(NC(=O)Cc6ccccc6)cc5)ccc4[nH]3)cc2)cc1.
What is the InChIKey of N-[4-[4-chloro-5-[[4-[(2-phenylacetyl)amino]benzoyl]amino]-1H-benzimidazol-2-yl]phenyl]-4-[(2-phenylacetyl)amino]benzamide?
The InChIKey is GVNDCKJAAUZBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H33ClN6O4/c44-39-35(49-43(54)31-15-21-33(22-16-31)46-38(52)26-28-9-5-2-6-10-28)23-24-36-40(39)50-41(48-36)29-11-17-34(18-12-29)47-42(53)30-13-19-32(20-14-30)45-37(51)25-27-7-3-1-4-8-27/h1-24H,25-26H2,(H,45,51)(H,46,52)(H,47,53)(H,48,50)(H,49,54).
What are the key properties of N-[4-[4-chloro-5-[[4-[(2-phenylacetyl)amino]benzoyl]amino]-1H-benzimidazol-2-yl]phenyl]-4-[(2-phenylacetyl)amino]benzamide?
N-[4-[4-chloro-5-[[4-[(2-phenylacetyl)amino]benzoyl]amino]-1H-benzimidazol-2-yl]phenyl]-4-[(2-phenylacetyl)amino]benzamide has a molecular weight of 733.23 g/mol, XLogP of 8.75, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-chloro-5-[[4-[(2-phenylacetyl)amino]benzoyl]amino]-1H-benzimidazol-2-yl]phenyl]-4-[(2-phenylacetyl)amino]benzamide is sourced from PubChem (CID 3106745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).