N'-tert-butyl-N-[1-[(3-phenylbenzoyl)amino]propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide

C33H40N4O4 — CID 129048005

IUPACN'-tert-butyl-N-[1-[(3-phenylbenzoyl)amino]propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide
SMILESCC(CNC(=O)c1cccc(-c2ccccc2)c1)NC(=O)C(CC(=O)NC(C)(C)C)NC(=O)CCc1ccccc1
InChIInChI=1S/C33H40N4O4/c1-23(22-34-31(40)27-17-11-16-26(20-27)25-14-9-6-10-15-25)35-32(41)28(21-30(39)37-33(2,3)4)36-29(38)19-18-24-12-7-5-8-13-24/h5-17,20,23,28H,18-19,21-22H2,1-4H3,(H,34,40)(H,35,41)(H,36,38)(H,37,39)
InChIKeyMSFYDRYUJINLSO-UHFFFAOYSA-N
MW556.71 g/mol
LogP4.01
Rot. Bonds12

About N'-tert-butyl-N-[1-[(3-phenylbenzoyl)amino]propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide

N'-tert-butyl-N-[1-[(3-phenylbenzoyl)amino]propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide (PubChem CID 129048005) has the molecular formula C33H40N4O4 and a molecular weight of 556.71 g/mol. Its IUPAC name is N'-tert-butyl-N-[1-[(3-phenylbenzoyl)amino]propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide.

Molecular Properties

Compound NameN'-tert-butyl-N-[1-[(3-phenylbenzoyl)amino]propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide
PubChem CID129048005
Molecular FormulaC33H40N4O4
Molecular Weight556.71 g/mol
Exact Mass556.30
IUPAC NameN'-tert-butyl-N-[1-[(3-phenylbenzoyl)amino]propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide
SMILESCC(CNC(=O)c1cccc(-c2ccccc2)c1)NC(=O)C(CC(=O)NC(C)(C)C)NC(=O)CCc1ccccc1
InChIInChI=1S/C33H40N4O4/c1-23(22-34-31(40)27-17-11-16-26(20-27)25-14-9-6-10-15-25)35-32(41)28(21-30(39)37-33(2,3)4)36-29(38)19-18-24-12-7-5-8-13-24/h5-17,20,23,28H,18-19,21-22H2,1-4H3,(H,34,40)(H,35,41)(H,36,38)(H,37,39)
InChIKeyMSFYDRYUJINLSO-UHFFFAOYSA-N
XLogP4.01
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.71
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze N'-tert-butyl-N-[1-[(3-phenylbenzoyl)amino]propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[[(2S)-4-(tert-butylamino)-1-hydroxy-4-oxo-2-(3-phenylpropanoylamino)butyl]amino]ethyl]-3-phenylbenzamide
CID 129047958
(2S)-N'-tert-butyl-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[(3-phenylphenyl)methylamino]propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide
CID 118234296
N-tert-butyl-4-(3-phenylpropanoylamino)pentanamide
CID 145021408
(2S)-N'-tert-butyl-2-(3-phenylpropanoylamino)pentanediamide
CID 118234452
(2S)-N'-tert-butyl-2-[3-[3-[4-[[[(3S)-3-[[(2S)-4-(tert-butylamino)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxobutanoyl]amino]butanoyl]amino]methyl]naphthalen-2-yl]phenyl]propanoylamino]-N-[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]butanediamide
CID 145021387
(3S)-7-amino-N-tert-butyl-6-methyl-4-oxo-3-(3-phenylpropanoylamino)heptanamide;2,2,2-trifluoroacetic acid
CID 160669854
N-[4-(tert-butylamino)-4-oxobutan-2-yl]benzamide
CID 43053096
N-[(5S)-5-[3-(4-fluorophenyl)propanoylamino]-7-[(1-methylcyclopropyl)amino]-4,7-dioxoheptyl]-3-phenylbenzamide
CID 158301383
4-phenyl-N-[2-[(4-phenylbenzoyl)amino]propyl]benzamide
CID 3732499
[(2S)-4-(tert-butylamino)-1-[[(2S)-4-(naphthalen-1-ylmethylamino)-4-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamic acid
CID 118879057
4-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]benzoic acid
CID 119179231
N-butan-2-yl-3-[(3-phenylpropanoylamino)methyl]benzamide
CID 47043715

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-N-[1-[(3-phenylbenzoyl)amino]propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide?
The IUPAC name of N'-tert-butyl-N-[1-[(3-phenylbenzoyl)amino]propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide (CID 129048005) is N'-tert-butyl-N-[1-[(3-phenylbenzoyl)amino]propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide.
What is the SMILES notation for N'-tert-butyl-N-[1-[(3-phenylbenzoyl)amino]propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide?
The canonical SMILES for N'-tert-butyl-N-[1-[(3-phenylbenzoyl)amino]propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide is CC(CNC(=O)c1cccc(-c2ccccc2)c1)NC(=O)C(CC(=O)NC(C)(C)C)NC(=O)CCc1ccccc1.
What is the InChIKey of N'-tert-butyl-N-[1-[(3-phenylbenzoyl)amino]propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide?
The InChIKey is MSFYDRYUJINLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O4/c1-23(22-34-31(40)27-17-11-16-26(20-27)25-14-9-6-10-15-25)35-32(41)28(21-30(39)37-33(2,3)4)36-29(38)19-18-24-12-7-5-8-13-24/h5-17,20,23,28H,18-19,21-22H2,1-4H3,(H,34,40)(H,35,41)(H,36,38)(H,37,39).
What are the key properties of N'-tert-butyl-N-[1-[(3-phenylbenzoyl)amino]propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide?
N'-tert-butyl-N-[1-[(3-phenylbenzoyl)amino]propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide has a molecular weight of 556.71 g/mol, XLogP of 4.01, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-N-[1-[(3-phenylbenzoyl)amino]propan-2-yl]-2-(3-phenylpropanoylamino)butanediamide is sourced from PubChem (CID 129048005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).