N-[3-[[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide

C25H32N4O3 — CID 55862760

IUPACN-[3-[[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
SMILESCc1cccc(C(=O)NC(C(=O)NCc2cccc(NC(=O)N3CCCC3)c2)C(C)C)c1
InChIInChI=1S/C25H32N4O3/c1-17(2)22(28-23(30)20-10-6-8-18(3)14-20)24(31)26-16-19-9-7-11-21(15-19)27-25(32)29-12-4-5-13-29/h6-11,14-15,17,22H,4-5,12-13,16H2,1-3H3,(H,26,31)(H,27,32)(H,28,30)
InChIKeySDRGAOQQKONKNZ-UHFFFAOYSA-N
MW436.56 g/mol
LogP3.69
Rot. Bonds7

About N-[3-[[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide

N-[3-[[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide (PubChem CID 55862760) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is N-[3-[[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
PubChem CID55862760
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC NameN-[3-[[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
SMILESCc1cccc(C(=O)NC(C(=O)NCc2cccc(NC(=O)N3CCCC3)c2)C(C)C)c1
InChIInChI=1S/C25H32N4O3/c1-17(2)22(28-23(30)20-10-6-8-18(3)14-20)24(31)26-16-19-9-7-11-21(15-19)27-25(32)29-12-4-5-13-29/h6-11,14-15,17,22H,4-5,12-13,16H2,1-3H3,(H,26,31)(H,27,32)(H,28,30)
InChIKeySDRGAOQQKONKNZ-UHFFFAOYSA-N
XLogP3.69
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111899803
3-methyl-N-[1-oxo-1-[[3-(pyrrolidine-1-carbonyl)phenyl]methylamino]propan-2-yl]benzamide
CID 55883848
N-[3-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydrochloride
CID 119743712
N-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 51147508
4-chloro-N-[3-methyl-1-oxo-1-[[3-(piperidine-1-carbonyl)phenyl]methylamino]butan-2-yl]benzamide
CID 55693102
N-[3-[[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 51965397
N-[3-[[[2-(3-methylphenoxy)acetyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 47060202
N-[1-[3-(1,3-dithian-2-yl)anilino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 46524130
N-[3-[[[3-(cyclohexanecarbonylamino)benzoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 55862384
N-[1-[(6-methoxy-3-pyridinyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 51316830
N-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxamide
CID 112725657
N-[1-[(3-methoxy-4-propoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 46425068

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[3-[[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide (CID 55862760) is N-[3-[[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[3-[[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[3-[[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide is Cc1cccc(C(=O)NC(C(=O)NCc2cccc(NC(=O)N3CCCC3)c2)C(C)C)c1.
What is the InChIKey of N-[3-[[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is SDRGAOQQKONKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-17(2)22(28-23(30)20-10-6-8-18(3)14-20)24(31)26-16-19-9-7-11-21(15-19)27-25(32)29-12-4-5-13-29/h6-11,14-15,17,22H,4-5,12-13,16H2,1-3H3,(H,26,31)(H,27,32)(H,28,30).
What are the key properties of N-[3-[[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide?
N-[3-[[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 436.56 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 55862760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).