N-[(2S)-1-[[(2S)-1-[(2-methyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide

C23H27N3O4 — CID 88568383

IUPACN-[(2S)-1-[[(2S)-1-[(2-methyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
SMILESC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)NC(C)(C)C=O
InChIInChI=1S/C23H27N3O4/c1-16(20(28)26-23(2,3)15-27)24-22(30)19(14-17-10-6-4-7-11-17)25-21(29)18-12-8-5-9-13-18/h4-13,15-16,19H,14H2,1-3H3,(H,24,30)(H,25,29)(H,26,28)/t16-,19-/m0/s1
InChIKeyIGAYPXHLHBKAKM-LPHOPBHVSA-N
MW409.49 g/mol
LogP1.63
Rot. Bonds9

About N-[(2S)-1-[[(2S)-1-[(2-methyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide

N-[(2S)-1-[[(2S)-1-[(2-methyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide (PubChem CID 88568383) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[(2-methyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-1-[(2-methyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
PubChem CID88568383
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC NameN-[(2S)-1-[[(2S)-1-[(2-methyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
SMILESC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)NC(C)(C)C=O
InChIInChI=1S/C23H27N3O4/c1-16(20(28)26-23(2,3)15-27)24-22(30)19(14-17-10-6-4-7-11-17)25-21(29)18-12-8-5-9-13-18/h4-13,15-16,19H,14H2,1-3H3,(H,24,30)(H,25,29)(H,26,28)/t16-,19-/m0/s1
InChIKeyIGAYPXHLHBKAKM-LPHOPBHVSA-N
XLogP1.63
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-[(2S)-1-[[(2S)-1-[(2-methyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide with MolForge

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Related Compounds

N-[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]amino]-3-phenylpropan-2-yl]benzamide
CID 56597575
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]propanoate
CID 2282453
2-[[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]propanoyl]amino]acetic acid
CID 71135839
(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoic acid
CID 102602635
N-[(2S)-1-[[(2S)-1-[(1-formylcyclopentyl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 88568382
N-[1-[3-[(2-benzamido-3-phenylpropanoyl)amino]butylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 123444182
3-[(2-benzamido-3-phenylpropanoyl)amino]butanoic acid
CID 119220838
N-[(2R)-1-oxo-1-(pentan-3-ylamino)-3-phenylpropan-2-yl]benzamide
CID 9120177
2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-benzamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]acetic acid
CID 10507954
(2R)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 2282526
2-[2-[(2-benzamido-3-phenylpropanoyl)amino]propanoylamino]hexanoic acid
CID 77473248
N-[(2R)-3-(4-fluorophenyl)-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 56597883

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[(2-methyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The IUPAC name of N-[(2S)-1-[[(2S)-1-[(2-methyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide (CID 88568383) is N-[(2S)-1-[[(2S)-1-[(2-methyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[(2-methyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-1-[(2-methyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide is C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)NC(C)(C)C=O.
What is the InChIKey of N-[(2S)-1-[[(2S)-1-[(2-methyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?
The InChIKey is IGAYPXHLHBKAKM-LPHOPBHVSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-16(20(28)26-23(2,3)15-27)24-22(30)19(14-17-10-6-4-7-11-17)25-21(29)18-12-8-5-9-13-18/h4-13,15-16,19H,14H2,1-3H3,(H,24,30)(H,25,29)(H,26,28)/t16-,19-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-1-[(2-methyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?
N-[(2S)-1-[[(2S)-1-[(2-methyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide has a molecular weight of 409.49 g/mol, XLogP of 1.63, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-1-[(2-methyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide is sourced from PubChem (CID 88568383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).