3-methyl-N-[[4-[[2-methyl-4-[[4-(2-methylpropanoyl)phenyl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]methyl]-4-[[[4-[(propan-2-ylamino)methyl]benzoyl]amino]methyl]benzamide

C48H53N5O5 — CID 170184098

IUPAC3-methyl-N-[[4-[[2-methyl-4-[[4-(2-methylpropanoyl)phenyl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]methyl]-4-[[[4-[(propan-2-ylamino)methyl]benzoyl]amino]methyl]benzamide
SMILESCc1cc(C(=O)NCc2ccc(C(=O)C(C)C)cc2)ccc1CNC(=O)c1ccc(CNC(=O)c2ccc(CNC(=O)c3ccc(CNC(C)C)cc3)c(C)c2)cc1
InChIInChI=1S/C48H53N5O5/c1-30(2)44(54)37-13-7-35(8-14-37)26-50-47(57)40-19-21-43(32(5)23-40)29-53-46(56)39-17-11-36(12-18-39)27-51-48(58)41-20-22-42(33(6)24-41)28-52-45(55)38-15-9-34(10-16-38)25-49-31(3)4/h7-24,30-31,49H,25-29H2,1-6H3,(H,50,57)(H,51,58)(H,52,55)(H,53,56)
InChIKeyIJJRZYBVRQXFGM-UHFFFAOYSA-N
MW779.98 g/mol
LogP7.36
Rot. Bonds17

About 3-methyl-N-[[4-[[2-methyl-4-[[4-(2-methylpropanoyl)phenyl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]methyl]-4-[[[4-[(propan-2-ylamino)methyl]benzoyl]amino]methyl]benzamide

3-methyl-N-[[4-[[2-methyl-4-[[4-(2-methylpropanoyl)phenyl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]methyl]-4-[[[4-[(propan-2-ylamino)methyl]benzoyl]amino]methyl]benzamide (PubChem CID 170184098) has the molecular formula C48H53N5O5 and a molecular weight of 779.98 g/mol. Its IUPAC name is 3-methyl-N-[[4-[[2-methyl-4-[[4-(2-methylpropanoyl)phenyl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]methyl]-4-[[[4-[(propan-2-ylamino)methyl]benzoyl]amino]methyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[[4-[[2-methyl-4-[[4-(2-methylpropanoyl)phenyl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]methyl]-4-[[[4-[(propan-2-ylamino)methyl]benzoyl]amino]methyl]benzamide
PubChem CID170184098
Molecular FormulaC48H53N5O5
Molecular Weight779.98 g/mol
Exact Mass779.40
IUPAC Name3-methyl-N-[[4-[[2-methyl-4-[[4-(2-methylpropanoyl)phenyl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]methyl]-4-[[[4-[(propan-2-ylamino)methyl]benzoyl]amino]methyl]benzamide
SMILESCc1cc(C(=O)NCc2ccc(C(=O)C(C)C)cc2)ccc1CNC(=O)c1ccc(CNC(=O)c2ccc(CNC(=O)c3ccc(CNC(C)C)cc3)c(C)c2)cc1
InChIInChI=1S/C48H53N5O5/c1-30(2)44(54)37-13-7-35(8-14-37)26-50-47(57)40-19-21-43(32(5)23-40)29-53-46(56)39-17-11-36(12-18-39)27-51-48(58)41-20-22-42(33(6)24-41)28-52-45(55)38-15-9-34(10-16-38)25-49-31(3)4/h7-24,30-31,49H,25-29H2,1-6H3,(H,50,57)(H,51,58)(H,52,55)(H,53,56)
InChIKeyIJJRZYBVRQXFGM-UHFFFAOYSA-N
XLogP7.36
TPSA145.50 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.98
LogP ≤ 57.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 3-methyl-N-[[4-[[2-methyl-4-[[4-(2-methylpropanoyl)phenyl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]methyl]-4-[[[4-[(propan-2-ylamino)methyl]benzoyl]amino]methyl]benzamide with MolForge

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Related Compounds

3-methyl-4-[(propan-2-ylamino)methyl]benzamide
CID 114479524
N-ethyl-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 9207204
N-hexyl-4-[(propan-2-ylamino)methyl]benzamide
CID 171639539
N-[[4-[2-(propan-2-ylamino)acetyl]phenyl]methyl]benzamide
CID 148634937
3-methoxy-4-methyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide
CID 46456572
ethane;N-hexyl-4-[(propan-2-ylamino)methyl]benzamide
CID 171639538
N-[(4-fluorophenyl)methyl]-3-methyl-4-(methylamino)benzamide
CID 63210456
N-methyl-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 47116390
N-[(4-methylphenyl)methyl]-4-propan-2-ylbenzamide
CID 2671711
N-[(2,4-dimethylphenyl)methyl]-N-methyl-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 32894951
N-[[4-(bromomethyl)phenyl]methyl]-4-fluoro-3-methylbenzamide
CID 107233716
N-[(2,4-dimethylphenyl)methyl]-4-methoxybenzamide
CID 3289325

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[4-[[2-methyl-4-[[4-(2-methylpropanoyl)phenyl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]methyl]-4-[[[4-[(propan-2-ylamino)methyl]benzoyl]amino]methyl]benzamide?
The IUPAC name of 3-methyl-N-[[4-[[2-methyl-4-[[4-(2-methylpropanoyl)phenyl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]methyl]-4-[[[4-[(propan-2-ylamino)methyl]benzoyl]amino]methyl]benzamide (CID 170184098) is 3-methyl-N-[[4-[[2-methyl-4-[[4-(2-methylpropanoyl)phenyl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]methyl]-4-[[[4-[(propan-2-ylamino)methyl]benzoyl]amino]methyl]benzamide.
What is the SMILES notation for 3-methyl-N-[[4-[[2-methyl-4-[[4-(2-methylpropanoyl)phenyl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]methyl]-4-[[[4-[(propan-2-ylamino)methyl]benzoyl]amino]methyl]benzamide?
The canonical SMILES for 3-methyl-N-[[4-[[2-methyl-4-[[4-(2-methylpropanoyl)phenyl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]methyl]-4-[[[4-[(propan-2-ylamino)methyl]benzoyl]amino]methyl]benzamide is Cc1cc(C(=O)NCc2ccc(C(=O)C(C)C)cc2)ccc1CNC(=O)c1ccc(CNC(=O)c2ccc(CNC(=O)c3ccc(CNC(C)C)cc3)c(C)c2)cc1.
What is the InChIKey of 3-methyl-N-[[4-[[2-methyl-4-[[4-(2-methylpropanoyl)phenyl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]methyl]-4-[[[4-[(propan-2-ylamino)methyl]benzoyl]amino]methyl]benzamide?
The InChIKey is IJJRZYBVRQXFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H53N5O5/c1-30(2)44(54)37-13-7-35(8-14-37)26-50-47(57)40-19-21-43(32(5)23-40)29-53-46(56)39-17-11-36(12-18-39)27-51-48(58)41-20-22-42(33(6)24-41)28-52-45(55)38-15-9-34(10-16-38)25-49-31(3)4/h7-24,30-31,49H,25-29H2,1-6H3,(H,50,57)(H,51,58)(H,52,55)(H,53,56).
What are the key properties of 3-methyl-N-[[4-[[2-methyl-4-[[4-(2-methylpropanoyl)phenyl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]methyl]-4-[[[4-[(propan-2-ylamino)methyl]benzoyl]amino]methyl]benzamide?
3-methyl-N-[[4-[[2-methyl-4-[[4-(2-methylpropanoyl)phenyl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]methyl]-4-[[[4-[(propan-2-ylamino)methyl]benzoyl]amino]methyl]benzamide has a molecular weight of 779.98 g/mol, XLogP of 7.36, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[4-[[2-methyl-4-[[4-(2-methylpropanoyl)phenyl]methylcarbamoyl]phenyl]methylcarbamoyl]phenyl]methyl]-4-[[[4-[(propan-2-ylamino)methyl]benzoyl]amino]methyl]benzamide is sourced from PubChem (CID 170184098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).