5-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-[[(2S)-2-[[(2R,4S)-4-hydroxy-2,7-dimethyloctanoyl]amino]propanoyl]amino]-5-oxopentanoic acid

C27H41N3O8 — CID 170058562

IUPAC5-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-[[(2S)-2-[[(2R,4S)-4-hydroxy-2,7-dimethyloctanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
SMILESCC(C)CC[C@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)NC(CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C27H41N3O8/c1-16(2)10-11-20(31)14-17(3)24(34)28-18(4)25(35)29-21(12-13-23(32)33)26(36)30-22(27(37)38)15-19-8-6-5-7-9-19/h5-9,16-18,20-22,31H,10-15H2,1-4H3,(H,28,34)(H,29,35)(H,30,36)(H,32,33)(H,37,38)/t17-,18+,20+,21?,22+/m1/s1
InChIKeyYNWZMWJSOAGSOI-OKOAKROGSA-N
MW535.64 g/mol
LogP1.48
Rot. Bonds17

About 5-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-[[(2S)-2-[[(2R,4S)-4-hydroxy-2,7-dimethyloctanoyl]amino]propanoyl]amino]-5-oxopentanoic acid

5-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-[[(2S)-2-[[(2R,4S)-4-hydroxy-2,7-dimethyloctanoyl]amino]propanoyl]amino]-5-oxopentanoic acid (PubChem CID 170058562) has the molecular formula C27H41N3O8 and a molecular weight of 535.64 g/mol. Its IUPAC name is 5-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-[[(2S)-2-[[(2R,4S)-4-hydroxy-2,7-dimethyloctanoyl]amino]propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-[[(2S)-2-[[(2R,4S)-4-hydroxy-2,7-dimethyloctanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
PubChem CID170058562
Molecular FormulaC27H41N3O8
Molecular Weight535.64 g/mol
Exact Mass535.29
IUPAC Name5-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-[[(2S)-2-[[(2R,4S)-4-hydroxy-2,7-dimethyloctanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
SMILESCC(C)CC[C@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)NC(CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C27H41N3O8/c1-16(2)10-11-20(31)14-17(3)24(34)28-18(4)25(35)29-21(12-13-23(32)33)26(36)30-22(27(37)38)15-19-8-6-5-7-9-19/h5-9,16-18,20-22,31H,10-15H2,1-4H3,(H,28,34)(H,29,35)(H,30,36)(H,32,33)(H,37,38)/t17-,18+,20+,21?,22+/m1/s1
InChIKeyYNWZMWJSOAGSOI-OKOAKROGSA-N
XLogP1.48
TPSA182.13 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.64
LogP ≤ 51.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 5-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-[[(2S)-2-[[(2R,4S)-4-hydroxy-2,7-dimethyloctanoyl]amino]propanoyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

4-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
CID 18246620
4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18747305
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid
CID 56671708
(4S)-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 6420111
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 175962053
4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid
CID 22703756
4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 18750387
2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]pentanedioic acid
CID 18223065
4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 18299638
4-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 22702573
(4S)-4-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 175728058
4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22704746

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-[[(2S)-2-[[(2R,4S)-4-hydroxy-2,7-dimethyloctanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-[[(2S)-2-[[(2R,4S)-4-hydroxy-2,7-dimethyloctanoyl]amino]propanoyl]amino]-5-oxopentanoic acid (CID 170058562) is 5-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-[[(2S)-2-[[(2R,4S)-4-hydroxy-2,7-dimethyloctanoyl]amino]propanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-[[(2S)-2-[[(2R,4S)-4-hydroxy-2,7-dimethyloctanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-[[(2S)-2-[[(2R,4S)-4-hydroxy-2,7-dimethyloctanoyl]amino]propanoyl]amino]-5-oxopentanoic acid is CC(C)CC[C@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)NC(CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of 5-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-[[(2S)-2-[[(2R,4S)-4-hydroxy-2,7-dimethyloctanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?
The InChIKey is YNWZMWJSOAGSOI-OKOAKROGSA-N. The full InChI is InChI=1S/C27H41N3O8/c1-16(2)10-11-20(31)14-17(3)24(34)28-18(4)25(35)29-21(12-13-23(32)33)26(36)30-22(27(37)38)15-19-8-6-5-7-9-19/h5-9,16-18,20-22,31H,10-15H2,1-4H3,(H,28,34)(H,29,35)(H,30,36)(H,32,33)(H,37,38)/t17-,18+,20+,21?,22+/m1/s1.
What are the key properties of 5-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-[[(2S)-2-[[(2R,4S)-4-hydroxy-2,7-dimethyloctanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?
5-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-[[(2S)-2-[[(2R,4S)-4-hydroxy-2,7-dimethyloctanoyl]amino]propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 535.64 g/mol, XLogP of 1.48, 17 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-[[(2S)-2-[[(2R,4S)-4-hydroxy-2,7-dimethyloctanoyl]amino]propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 170058562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).