4-[[(2S)-1-[6-[[(2S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]hexylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C26H46N4O8 — CID 89427866

IUPAC4-[[(2S)-1-[6-[[(2S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]hexylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCCC(C)[C@H](NC(=O)CCC(=O)O)C(=O)NCCCCCCNC(=O)[C@@H](NC(=O)CCC(=O)O)C(C)CC
InChIInChI=1S/C26H46N4O8/c1-5-17(3)23(29-19(31)11-13-21(33)34)25(37)27-15-9-7-8-10-16-28-26(38)24(18(4)6-2)30-20(32)12-14-22(35)36/h17-18,23-24H,5-16H2,1-4H3,(H,27,37)(H,28,38)(H,29,31)(H,30,32)(H,33,34)(H,35,36)/t17?,18?,23-,24-/m0/s1
InChIKeyMRJBMAWEKVHBIL-OSZFHHHMSA-N
MW542.67 g/mol
LogP1.57
Rot. Bonds21

About 4-[[(2S)-1-[6-[[(2S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]hexylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

4-[[(2S)-1-[6-[[(2S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]hexylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 89427866) has the molecular formula C26H46N4O8 and a molecular weight of 542.67 g/mol. Its IUPAC name is 4-[[(2S)-1-[6-[[(2S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]hexylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2S)-1-[6-[[(2S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]hexylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
PubChem CID89427866
Molecular FormulaC26H46N4O8
Molecular Weight542.67 g/mol
Exact Mass542.33
IUPAC Name4-[[(2S)-1-[6-[[(2S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]hexylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
SMILESCCC(C)[C@H](NC(=O)CCC(=O)O)C(=O)NCCCCCCNC(=O)[C@@H](NC(=O)CCC(=O)O)C(C)CC
InChIInChI=1S/C26H46N4O8/c1-5-17(3)23(29-19(31)11-13-21(33)34)25(37)27-15-9-7-8-10-16-28-26(38)24(18(4)6-2)30-20(32)12-14-22(35)36/h17-18,23-24H,5-16H2,1-4H3,(H,27,37)(H,28,38)(H,29,31)(H,30,32)(H,33,34)(H,35,36)/t17?,18?,23-,24-/m0/s1
InChIKeyMRJBMAWEKVHBIL-OSZFHHHMSA-N
XLogP1.57
TPSA191.00 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.67
LogP ≤ 51.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[(2S)-1-[6-[[(2S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]hexylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[[(2S)-1-[2-[[(2S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]ethylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 89427803
6-[[2-(carbamoylamino)-3-methylpentanoyl]amino]hexanoic acid
CID 43352951
3-methyl-2-(pentanoylamino)-N-tricosylpentanamide
CID 88904969
4-[[(2S)-1-[4-[[(2S)-2-(3-carboxypropanoylamino)-3-methylbutanoyl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 71473815
4-[[(2S)-1-[4-[[(2S)-2-[(2-carboxyacetyl)amino]-3-methylbutanoyl]amino]butylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 140567814
2-(6-acetamidohexanoylamino)-3-methylpentanoic acid
CID 43356416
2-(carbamoylamino)-N-(5-hydroxypentyl)-3-methylpentanamide
CID 107318472
6-(2,3-dimethylpentanoylamino)hexanoic acid
CID 120522549
(2S)-3-methyl-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]pentanoic acid
CID 59816523
7-[[(2S)-2-amino-3-methylpentanoyl]amino]heptanoic acid
CID 61172355
(2S,3S)-2-(3-carboxypropylcarbamoylamino)-3-methylpentanoic acid
CID 146684677
7-(2-methylbutanoylamino)heptanoic acid
CID 24690343

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-[6-[[(2S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]hexylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2S)-1-[6-[[(2S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]hexylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 89427866) is 4-[[(2S)-1-[6-[[(2S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]hexylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2S)-1-[6-[[(2S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]hexylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2S)-1-[6-[[(2S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]hexylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is CCC(C)[C@H](NC(=O)CCC(=O)O)C(=O)NCCCCCCNC(=O)[C@@H](NC(=O)CCC(=O)O)C(C)CC.
What is the InChIKey of 4-[[(2S)-1-[6-[[(2S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]hexylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is MRJBMAWEKVHBIL-OSZFHHHMSA-N. The full InChI is InChI=1S/C26H46N4O8/c1-5-17(3)23(29-19(31)11-13-21(33)34)25(37)27-15-9-7-8-10-16-28-26(38)24(18(4)6-2)30-20(32)12-14-22(35)36/h17-18,23-24H,5-16H2,1-4H3,(H,27,37)(H,28,38)(H,29,31)(H,30,32)(H,33,34)(H,35,36)/t17?,18?,23-,24-/m0/s1.
What are the key properties of 4-[[(2S)-1-[6-[[(2S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]hexylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?
4-[[(2S)-1-[6-[[(2S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]hexylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 542.67 g/mol, XLogP of 1.57, 21 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-[6-[[(2S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]hexylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 89427866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).