2-[[3-[[5-[(2-amino-4-methylpentanoyl)amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

C27H44N4O9 — CID 18466057

IUPAC2-[[3-[[5-[(2-amino-4-methylpentanoyl)amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(N)C(=O)NC(CO)C(O)C(O)C(O)C(=O)NC(CC(=O)NC(CC(C)C)C(=O)O)c1ccccc1
InChIInChI=1S/C27H44N4O9/c1-14(2)10-17(28)25(37)31-20(13-32)22(34)23(35)24(36)26(38)30-18(16-8-6-5-7-9-16)12-21(33)29-19(27(39)40)11-15(3)4/h5-9,14-15,17-20,22-24,32,34-36H,10-13,28H2,1-4H3,(H,29,33)(H,30,38)(H,31,37)(H,39,40)
InChIKeyYPVLFBHPIWKZLW-UHFFFAOYSA-N
MW568.67 g/mol
LogP-1.22
Rot. Bonds17

About 2-[[3-[[5-[(2-amino-4-methylpentanoyl)amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid

2-[[3-[[5-[(2-amino-4-methylpentanoyl)amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid (PubChem CID 18466057) has the molecular formula C27H44N4O9 and a molecular weight of 568.67 g/mol. Its IUPAC name is 2-[[3-[[5-[(2-amino-4-methylpentanoyl)amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[3-[[5-[(2-amino-4-methylpentanoyl)amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
PubChem CID18466057
Molecular FormulaC27H44N4O9
Molecular Weight568.67 g/mol
Exact Mass568.31
IUPAC Name2-[[3-[[5-[(2-amino-4-methylpentanoyl)amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(N)C(=O)NC(CO)C(O)C(O)C(O)C(=O)NC(CC(=O)NC(CC(C)C)C(=O)O)c1ccccc1
InChIInChI=1S/C27H44N4O9/c1-14(2)10-17(28)25(37)31-20(13-32)22(34)23(35)24(36)26(38)30-18(16-8-6-5-7-9-16)12-21(33)29-19(27(39)40)11-15(3)4/h5-9,14-15,17-20,22-24,32,34-36H,10-13,28H2,1-4H3,(H,29,33)(H,30,38)(H,31,37)(H,39,40)
InChIKeyYPVLFBHPIWKZLW-UHFFFAOYSA-N
XLogP-1.22
TPSA231.54 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.67
LogP ≤ 5-1.22
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze 2-[[3-[[5-[(2-amino-4-methylpentanoyl)amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid 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

(3S)-3-[[(2S,3S,4R,5S)-5-[[(2S)-2-amino-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 11113216
5-[(2-amino-4-methylpentanoyl)amino]-N-(3-amino-3-oxo-1-phenylpropyl)-2,3,4,6-tetrahydroxyhexanamide
CID 18465975
3-[[5-[[2-[(2-amino-4-methoxy-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 22955437
(4S)-4-amino-5-[[(2S)-1-[[(2S,3R,4R,5S)-6-[[(1S)-2-carboxy-1-phenylethyl]amino]-1,3,4,5-tetrahydroxy-6-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 10929960
3-phenyl-3-[[2,3,4,6-tetrahydroxy-5-[[4-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]hexanoyl]amino]propanoic acid
CID 18466053
3-[[5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 102303227
3-[[5-[[2-(2-aminopent-4-enoylamino)-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 18466027
(3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 11113716
3-[[5-[(3-acetamido-2-aminopropanoyl)amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 18466016
(3S)-3-[[(2S,3R,4R,5S)-5-[[(2S,6S)-2,6-diamino-7-methyl-5-oxooctanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid
CID 139840753
2-amino-N-[(1R)-2-hydroxy-1-phenylethyl]-4-methylpentanamide
CID 107863311
(2R)-2-[(3-acetamido-3-phenylpropanoyl)amino]-4-methylpentanoic acid
CID 119363670

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[5-[(2-amino-4-methylpentanoyl)amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[3-[[5-[(2-amino-4-methylpentanoyl)amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid (CID 18466057) is 2-[[3-[[5-[(2-amino-4-methylpentanoyl)amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[3-[[5-[(2-amino-4-methylpentanoyl)amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[3-[[5-[(2-amino-4-methylpentanoyl)amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid is CC(C)CC(N)C(=O)NC(CO)C(O)C(O)C(O)C(=O)NC(CC(=O)NC(CC(C)C)C(=O)O)c1ccccc1.
What is the InChIKey of 2-[[3-[[5-[(2-amino-4-methylpentanoyl)amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?
The InChIKey is YPVLFBHPIWKZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N4O9/c1-14(2)10-17(28)25(37)31-20(13-32)22(34)23(35)24(36)26(38)30-18(16-8-6-5-7-9-16)12-21(33)29-19(27(39)40)11-15(3)4/h5-9,14-15,17-20,22-24,32,34-36H,10-13,28H2,1-4H3,(H,29,33)(H,30,38)(H,31,37)(H,39,40).
What are the key properties of 2-[[3-[[5-[(2-amino-4-methylpentanoyl)amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid?
2-[[3-[[5-[(2-amino-4-methylpentanoyl)amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 568.67 g/mol, XLogP of -1.22, 17 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[5-[(2-amino-4-methylpentanoyl)amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18466057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).