(4S)-2-amino-4-[3-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoylamino]-3-oxo-5-phenylpentanamide

C19H29N5O4 — CID 174592453

IUPAC(4S)-2-amino-4-[3-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoylamino]-3-oxo-5-phenylpentanamide
SMILESCC(C)[C@H](N)C(=O)NCCC(=O)N[C@@H](Cc1ccccc1)C(=O)C(N)C(N)=O
InChIInChI=1S/C19H29N5O4/c1-11(2)15(20)19(28)23-9-8-14(25)24-13(17(26)16(21)18(22)27)10-12-6-4-3-5-7-12/h3-7,11,13,15-16H,8-10,20-21H2,1-2H3,(H2,22,27)(H,23,28)(H,24,25)/t13-,15-,16?/m0/s1
InChIKeyVARKIDKVYHEYDJ-JFXOEICMSA-N
MW391.47 g/mol
LogP-1.41
Rot. Bonds11

About (4S)-2-amino-4-[3-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoylamino]-3-oxo-5-phenylpentanamide

(4S)-2-amino-4-[3-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoylamino]-3-oxo-5-phenylpentanamide (PubChem CID 174592453) has the molecular formula C19H29N5O4 and a molecular weight of 391.47 g/mol. Its IUPAC name is (4S)-2-amino-4-[3-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoylamino]-3-oxo-5-phenylpentanamide.

Molecular Properties

Compound Name(4S)-2-amino-4-[3-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoylamino]-3-oxo-5-phenylpentanamide
PubChem CID174592453
Molecular FormulaC19H29N5O4
Molecular Weight391.47 g/mol
Exact Mass391.22
IUPAC Name(4S)-2-amino-4-[3-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoylamino]-3-oxo-5-phenylpentanamide
SMILESCC(C)[C@H](N)C(=O)NCCC(=O)N[C@@H](Cc1ccccc1)C(=O)C(N)C(N)=O
InChIInChI=1S/C19H29N5O4/c1-11(2)15(20)19(28)23-9-8-14(25)24-13(17(26)16(21)18(22)27)10-12-6-4-3-5-7-12/h3-7,11,13,15-16H,8-10,20-21H2,1-2H3,(H2,22,27)(H,23,28)(H,24,25)/t13-,15-,16?/m0/s1
InChIKeyVARKIDKVYHEYDJ-JFXOEICMSA-N
XLogP-1.41
TPSA170.40 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 5-1.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (4S)-2-amino-4-[3-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoylamino]-3-oxo-5-phenylpentanamide with MolForge

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Related Compounds

(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 11440760
2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanamide
CID 119306654
2-[3-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-phenylpropanamide
CID 70938229
benzyl N-[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-oxopropyl]carbamate
CID 4075951
(2R)-2-amino-3-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 11003677
(2R)-2-amino-3-methyl-N-(1-phenylpropan-2-yl)butanamide
CID 79012840
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 67718842
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-methylpent-4-enamide
CID 145273756
2-amino-N-benzyl-3-methylbutanamide
CID 14404632
(2S)-2-amino-N-benzyl-3-methylbutanamide
CID 11063601
(2S)-4-methyl-2-[[2-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]acetyl]amino]pentanamide
CID 45277465
(2S)-2-amino-3-methyl-N-[3-oxo-3-(propan-2-ylamino)propyl]butanamide
CID 103794522

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-[3-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoylamino]-3-oxo-5-phenylpentanamide?
The IUPAC name of (4S)-2-amino-4-[3-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoylamino]-3-oxo-5-phenylpentanamide (CID 174592453) is (4S)-2-amino-4-[3-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoylamino]-3-oxo-5-phenylpentanamide.
What is the SMILES notation for (4S)-2-amino-4-[3-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoylamino]-3-oxo-5-phenylpentanamide?
The canonical SMILES for (4S)-2-amino-4-[3-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoylamino]-3-oxo-5-phenylpentanamide is CC(C)[C@H](N)C(=O)NCCC(=O)N[C@@H](Cc1ccccc1)C(=O)C(N)C(N)=O.
What is the InChIKey of (4S)-2-amino-4-[3-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoylamino]-3-oxo-5-phenylpentanamide?
The InChIKey is VARKIDKVYHEYDJ-JFXOEICMSA-N. The full InChI is InChI=1S/C19H29N5O4/c1-11(2)15(20)19(28)23-9-8-14(25)24-13(17(26)16(21)18(22)27)10-12-6-4-3-5-7-12/h3-7,11,13,15-16H,8-10,20-21H2,1-2H3,(H2,22,27)(H,23,28)(H,24,25)/t13-,15-,16?/m0/s1.
What are the key properties of (4S)-2-amino-4-[3-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoylamino]-3-oxo-5-phenylpentanamide?
(4S)-2-amino-4-[3-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoylamino]-3-oxo-5-phenylpentanamide has a molecular weight of 391.47 g/mol, XLogP of -1.41, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-[3-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoylamino]-3-oxo-5-phenylpentanamide is sourced from PubChem (CID 174592453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).