(2S)-2-[[(2S)-3-(4-acetamidophenyl)-2-aminopropanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide

C26H35N5O4 — CID 169180651

IUPAC(2S)-2-[[(2S)-3-(4-acetamidophenyl)-2-aminopropanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide
SMILESCCC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(NC(C)=O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C26H35N5O4/c1-4-16(2)23(26(35)30-22(24(28)33)15-18-8-6-5-7-9-18)31-25(34)21(27)14-19-10-12-20(13-11-19)29-17(3)32/h5-13,16,21-23H,4,14-15,27H2,1-3H3,(H2,28,33)(H,29,32)(H,30,35)(H,31,34)/t16?,21-,22-,23-/m0/s1
InChIKeyURJLASSSOHAFDV-QVTSAZHYSA-N
MW481.60 g/mol
LogP1.26
Rot. Bonds12

About (2S)-2-[[(2S)-3-(4-acetamidophenyl)-2-aminopropanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide

(2S)-2-[[(2S)-3-(4-acetamidophenyl)-2-aminopropanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide (PubChem CID 169180651) has the molecular formula C26H35N5O4 and a molecular weight of 481.60 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-(4-acetamidophenyl)-2-aminopropanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-(4-acetamidophenyl)-2-aminopropanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide
PubChem CID169180651
Molecular FormulaC26H35N5O4
Molecular Weight481.60 g/mol
Exact Mass481.27
IUPAC Name(2S)-2-[[(2S)-3-(4-acetamidophenyl)-2-aminopropanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide
SMILESCCC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(NC(C)=O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C26H35N5O4/c1-4-16(2)23(26(35)30-22(24(28)33)15-18-8-6-5-7-9-18)31-25(34)21(27)14-19-10-12-20(13-11-19)29-17(3)32/h5-13,16,21-23H,4,14-15,27H2,1-3H3,(H2,28,33)(H,29,32)(H,30,35)(H,31,34)/t16?,21-,22-,23-/m0/s1
InChIKeyURJLASSSOHAFDV-QVTSAZHYSA-N
XLogP1.26
TPSA156.41 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 51.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate
CID 91143791
benzyl N-[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 90900664
2-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-phenylpropanamide
CID 3511221
(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 145457239
(2S,3S)-2-[[(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide
CID 176780158
(3S)-3-amino-4-[[(2S,3S)-1-[[(1R)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 175730520
2-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)butanamide
CID 5077890
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 23276902
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 19953849
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 18223231
2-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-methylpentanamide
CID 4599499
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 11542658

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-(4-acetamidophenyl)-2-aminopropanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide?
The IUPAC name of (2S)-2-[[(2S)-3-(4-acetamidophenyl)-2-aminopropanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide (CID 169180651) is (2S)-2-[[(2S)-3-(4-acetamidophenyl)-2-aminopropanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-3-(4-acetamidophenyl)-2-aminopropanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide?
The canonical SMILES for (2S)-2-[[(2S)-3-(4-acetamidophenyl)-2-aminopropanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide is CCC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(NC(C)=O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.
What is the InChIKey of (2S)-2-[[(2S)-3-(4-acetamidophenyl)-2-aminopropanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide?
The InChIKey is URJLASSSOHAFDV-QVTSAZHYSA-N. The full InChI is InChI=1S/C26H35N5O4/c1-4-16(2)23(26(35)30-22(24(28)33)15-18-8-6-5-7-9-18)31-25(34)21(27)14-19-10-12-20(13-11-19)29-17(3)32/h5-13,16,21-23H,4,14-15,27H2,1-3H3,(H2,28,33)(H,29,32)(H,30,35)(H,31,34)/t16?,21-,22-,23-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-(4-acetamidophenyl)-2-aminopropanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide?
(2S)-2-[[(2S)-3-(4-acetamidophenyl)-2-aminopropanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide has a molecular weight of 481.60 g/mol, XLogP of 1.26, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-(4-acetamidophenyl)-2-aminopropanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-methylpentanamide is sourced from PubChem (CID 169180651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).