(2S)-2-amino-N-[2-oxo-2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]amino]ethyl]-3-phenylpropanamide

C23H28N4O4 — CID 175689376

IUPAC(2S)-2-amino-N-[2-oxo-2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]amino]ethyl]-3-phenylpropanamide
SMILESC[C@H](NC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIInChI=1S/C23H28N4O4/c1-16(22(30)27-19(15-28)12-17-8-4-2-5-9-17)26-21(29)14-25-23(31)20(24)13-18-10-6-3-7-11-18/h2-11,15-16,19-20H,12-14,24H2,1H3,(H,25,31)(H,26,29)(H,27,30)/t16-,19-,20-/m0/s1
InChIKeySLBRFCJCQVHWJJ-VDGAXYAQSA-N
MW424.50 g/mol
LogP0.10
Rot. Bonds11

About (2S)-2-amino-N-[2-oxo-2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]amino]ethyl]-3-phenylpropanamide

(2S)-2-amino-N-[2-oxo-2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]amino]ethyl]-3-phenylpropanamide (PubChem CID 175689376) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-oxo-2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]amino]ethyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-oxo-2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]amino]ethyl]-3-phenylpropanamide
PubChem CID175689376
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name(2S)-2-amino-N-[2-oxo-2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]amino]ethyl]-3-phenylpropanamide
SMILESC[C@H](NC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIInChI=1S/C23H28N4O4/c1-16(22(30)27-19(15-28)12-17-8-4-2-5-9-17)26-21(29)14-25-23(31)20(24)13-18-10-6-3-7-11-18/h2-11,15-16,19-20H,12-14,24H2,1H3,(H,25,31)(H,26,29)(H,27,30)/t16-,19-,20-/m0/s1
InChIKeySLBRFCJCQVHWJJ-VDGAXYAQSA-N
XLogP0.10
TPSA130.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 50.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(1-oxo-3-phenylpropan-2-yl)-3-phenylpropanamide;copper
CID 173080162
(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-3-methyl-N-[2-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]pentanamide
CID 173062127
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(2S)-1-oxo-3-phenylpropan-2-yl]propanamide
CID 18658342
(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxy-N-[2-[[(2S)-1-hydroxy-3-oxopropan-2-yl]amino]-2-oxoethyl]butanamide
CID 91212785
3-amino-4-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 18249311
2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-3-methylbutanoic acid
CID 18223206
(3S)-3-amino-4-oxo-4-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]butanoic acid
CID 18607776
3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 57199276
2-amino-N-[2-(ethylamino)-2-oxoethyl]-3-phenylpropanamide;hydrochloride
CID 119271418
2-amino-3-(1H-indol-3-yl)-N-[1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]propan-2-yl]propanamide
CID 101012785
2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]propanoic acid
CID 18223062
(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-oxobutanamide
CID 18610413

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-oxo-2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]amino]ethyl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-amino-N-[2-oxo-2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]amino]ethyl]-3-phenylpropanamide (CID 175689376) is (2S)-2-amino-N-[2-oxo-2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]amino]ethyl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-oxo-2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]amino]ethyl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[2-oxo-2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]amino]ethyl]-3-phenylpropanamide is C[C@H](NC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1.
What is the InChIKey of (2S)-2-amino-N-[2-oxo-2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]amino]ethyl]-3-phenylpropanamide?
The InChIKey is SLBRFCJCQVHWJJ-VDGAXYAQSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-16(22(30)27-19(15-28)12-17-8-4-2-5-9-17)26-21(29)14-25-23(31)20(24)13-18-10-6-3-7-11-18/h2-11,15-16,19-20H,12-14,24H2,1H3,(H,25,31)(H,26,29)(H,27,30)/t16-,19-,20-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-oxo-2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]amino]ethyl]-3-phenylpropanamide?
(2S)-2-amino-N-[2-oxo-2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]amino]ethyl]-3-phenylpropanamide has a molecular weight of 424.50 g/mol, XLogP of 0.10, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-oxo-2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]amino]ethyl]-3-phenylpropanamide is sourced from PubChem (CID 175689376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).