(2S)-2-[[(2R,5S)-5-[[(2R,5S)-2-(4-aminobutyl)-6-methyl-5-(methylamino)-4-oxooctanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-3-methylbutanoic acid

C28H52N4O6 — CID 157191203

IUPAC(2S)-2-[[(2R,5S)-5-[[(2R,5S)-2-(4-aminobutyl)-6-methyl-5-(methylamino)-4-oxooctanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-3-methylbutanoic acid
SMILESCCC(C)[C@H](NC)C(=O)C[C@@H](CCCCN)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C)C(C)C
InChIInChI=1S/C28H52N4O6/c1-9-18(6)25(30-8)22(34)15-20(12-10-11-13-29)27(36)31-23(16(2)3)21(33)14-19(7)26(35)32-24(17(4)5)28(37)38/h16-20,23-25,30H,9-15,29H2,1-8H3,(H,31,36)(H,32,35)(H,37,38)/t18?,19-,20-,23+,24+,25+/m1/s1
InChIKeyRAFAAIWEIHSCGN-HHDAQIRVSA-N
MW540.75 g/mol
LogP2.29
Rot. Bonds20

About (2S)-2-[[(2R,5S)-5-[[(2R,5S)-2-(4-aminobutyl)-6-methyl-5-(methylamino)-4-oxooctanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2R,5S)-5-[[(2R,5S)-2-(4-aminobutyl)-6-methyl-5-(methylamino)-4-oxooctanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-3-methylbutanoic acid (PubChem CID 157191203) has the molecular formula C28H52N4O6 and a molecular weight of 540.75 g/mol. Its IUPAC name is (2S)-2-[[(2R,5S)-5-[[(2R,5S)-2-(4-aminobutyl)-6-methyl-5-(methylamino)-4-oxooctanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R,5S)-5-[[(2R,5S)-2-(4-aminobutyl)-6-methyl-5-(methylamino)-4-oxooctanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-3-methylbutanoic acid
PubChem CID157191203
Molecular FormulaC28H52N4O6
Molecular Weight540.75 g/mol
Exact Mass540.39
IUPAC Name(2S)-2-[[(2R,5S)-5-[[(2R,5S)-2-(4-aminobutyl)-6-methyl-5-(methylamino)-4-oxooctanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-3-methylbutanoic acid
SMILESCCC(C)[C@H](NC)C(=O)C[C@@H](CCCCN)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C)C(C)C
InChIInChI=1S/C28H52N4O6/c1-9-18(6)25(30-8)22(34)15-20(12-10-11-13-29)27(36)31-23(16(2)3)21(33)14-19(7)26(35)32-24(17(4)5)28(37)38/h16-20,23-25,30H,9-15,29H2,1-8H3,(H,31,36)(H,32,35)(H,37,38)/t18?,19-,20-,23+,24+,25+/m1/s1
InChIKeyRAFAAIWEIHSCGN-HHDAQIRVSA-N
XLogP2.29
TPSA167.69 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.75
LogP ≤ 52.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2R,5S)-5-[[(2R,5S)-2-(4-aminobutyl)-6-methyl-5-(methylamino)-4-oxooctanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

(2S,3S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 100934427
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
CID 18310031
2-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
CID 22702297
2-[(4-amino-2-methylbutanoyl)amino]-3-methylpentanoic acid
CID 80543638
(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
CID 145458981
2-[[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18259073
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18306087
2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylbutanoic acid
CID 22706258
(2S)-2-[[(2R)-2,6-diaminohexanoyl]amino]-3-methylbutanoic acid
CID 54521285
(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoic acid
CID 86308211
(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoic acid;dihydrochloride
CID 140776126
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]butanedioic acid
CID 18306052

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,5S)-5-[[(2R,5S)-2-(4-aminobutyl)-6-methyl-5-(methylamino)-4-oxooctanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2R,5S)-5-[[(2R,5S)-2-(4-aminobutyl)-6-methyl-5-(methylamino)-4-oxooctanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-3-methylbutanoic acid (CID 157191203) is (2S)-2-[[(2R,5S)-5-[[(2R,5S)-2-(4-aminobutyl)-6-methyl-5-(methylamino)-4-oxooctanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2R,5S)-5-[[(2R,5S)-2-(4-aminobutyl)-6-methyl-5-(methylamino)-4-oxooctanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2R,5S)-5-[[(2R,5S)-2-(4-aminobutyl)-6-methyl-5-(methylamino)-4-oxooctanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-3-methylbutanoic acid is CCC(C)[C@H](NC)C(=O)C[C@@H](CCCCN)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C)C(C)C.
What is the InChIKey of (2S)-2-[[(2R,5S)-5-[[(2R,5S)-2-(4-aminobutyl)-6-methyl-5-(methylamino)-4-oxooctanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-3-methylbutanoic acid?
The InChIKey is RAFAAIWEIHSCGN-HHDAQIRVSA-N. The full InChI is InChI=1S/C28H52N4O6/c1-9-18(6)25(30-8)22(34)15-20(12-10-11-13-29)27(36)31-23(16(2)3)21(33)14-19(7)26(35)32-24(17(4)5)28(37)38/h16-20,23-25,30H,9-15,29H2,1-8H3,(H,31,36)(H,32,35)(H,37,38)/t18?,19-,20-,23+,24+,25+/m1/s1.
What are the key properties of (2S)-2-[[(2R,5S)-5-[[(2R,5S)-2-(4-aminobutyl)-6-methyl-5-(methylamino)-4-oxooctanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2R,5S)-5-[[(2R,5S)-2-(4-aminobutyl)-6-methyl-5-(methylamino)-4-oxooctanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-3-methylbutanoic acid has a molecular weight of 540.75 g/mol, XLogP of 2.29, 20 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R,5S)-5-[[(2R,5S)-2-(4-aminobutyl)-6-methyl-5-(methylamino)-4-oxooctanoyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 157191203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).