2-[methyl-[2-(methylamino)butanoyl]amino]butanoic acid;4-methyl-2-(methylamino)-N-[3-methyl-1-[methyl-[4-methyl-1-oxo-1-(2-oxooctan-3-ylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide;4-methyl-2-[methyl-[2-[methyl-[2-(methylamino)butanoyl]amino]butanoyl]amino]-N-[3-methyl-1-[methyl-[4-methyl-1-oxo-1-(2-oxooctan-3-ylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide

C74H142N12O13 — CID 159892395

IUPAC2-[methyl-[2-(methylamino)butanoyl]amino]butanoic acid;4-methyl-2-(methylamino)-N-[3-methyl-1-[methyl-[4-methyl-1-oxo-1-(2-oxooctan-3-ylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide;4-methyl-2-[methyl-[2-[methyl-[2-(methylamino)butanoyl]amino]butanoyl]amino]-N-[3-methyl-1-[methyl-[4-methyl-1-oxo-1-(2-oxooctan-3-ylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide
SMILESCCC(NC)C(=O)N(C)C(CC)C(=O)O.CCCCCC(NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)C(CC)N(C)C(=O)C(CC)NC)C(C)C)C(C)=O.CCCCCC(NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CC(C)C)NC)C(C)C)C(C)=O
InChIInChI=1S/C37H70N6O6.C27H52N4O4.C10H20N2O3/c1-15-18-19-20-28(26(10)44)39-33(45)30(21-23(4)5)43(14)37(49)32(25(8)9)40-34(46)31(22-24(6)7)42(13)36(48)29(17-3)41(12)35(47)27(16-2)38-11;1-11-12-13-14-21(20(8)32)29-26(34)23(16-18(4)5)31(10)27(35)24(19(6)7)30-25(33)22(28-9)15-17(2)3;1-5-7(11-3)9(13)12(4)8(6-2)10(14)15/h23-25,27-32,38H,15-22H2,1-14H3,(H,39,45)(H,40,46);17-19,21-24,28H,11-16H2,1-10H3,(H,29,34)(H,30,33);7-8,11H,5-6H2,1-4H3,(H,14,15)
InChIKeyNUXOUEUBRHAQLU-UHFFFAOYSA-N
MW1408.02 g/mol
LogP7.36
Rot. Bonds46

About 2-[methyl-[2-(methylamino)butanoyl]amino]butanoic acid;4-methyl-2-(methylamino)-N-[3-methyl-1-[methyl-[4-methyl-1-oxo-1-(2-oxooctan-3-ylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide;4-methyl-2-[methyl-[2-[methyl-[2-(methylamino)butanoyl]amino]butanoyl]amino]-N-[3-methyl-1-[methyl-[4-methyl-1-oxo-1-(2-oxooctan-3-ylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide

2-[methyl-[2-(methylamino)butanoyl]amino]butanoic acid;4-methyl-2-(methylamino)-N-[3-methyl-1-[methyl-[4-methyl-1-oxo-1-(2-oxooctan-3-ylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide;4-methyl-2-[methyl-[2-[methyl-[2-(methylamino)butanoyl]amino]butanoyl]amino]-N-[3-methyl-1-[methyl-[4-methyl-1-oxo-1-(2-oxooctan-3-ylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide (PubChem CID 159892395) has the molecular formula C74H142N12O13 and a molecular weight of 1408.02 g/mol. Its IUPAC name is 2-[methyl-[2-(methylamino)butanoyl]amino]butanoic acid;4-methyl-2-(methylamino)-N-[3-methyl-1-[methyl-[4-methyl-1-oxo-1-(2-oxooctan-3-ylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide;4-methyl-2-[methyl-[2-[methyl-[2-(methylamino)butanoyl]amino]butanoyl]amino]-N-[3-methyl-1-[methyl-[4-methyl-1-oxo-1-(2-oxooctan-3-ylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide.

Molecular Properties

Compound Name2-[methyl-[2-(methylamino)butanoyl]amino]butanoic acid;4-methyl-2-(methylamino)-N-[3-methyl-1-[methyl-[4-methyl-1-oxo-1-(2-oxooctan-3-ylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide;4-methyl-2-[methyl-[2-[methyl-[2-(methylamino)butanoyl]amino]butanoyl]amino]-N-[3-methyl-1-[methyl-[4-methyl-1-oxo-1-(2-oxooctan-3-ylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide
PubChem CID159892395
Molecular FormulaC74H142N12O13
Molecular Weight1408.02 g/mol
Exact Mass1407.08
IUPAC Name2-[methyl-[2-(methylamino)butanoyl]amino]butanoic acid;4-methyl-2-(methylamino)-N-[3-methyl-1-[methyl-[4-methyl-1-oxo-1-(2-oxooctan-3-ylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide;4-methyl-2-[methyl-[2-[methyl-[2-(methylamino)butanoyl]amino]butanoyl]amino]-N-[3-methyl-1-[methyl-[4-methyl-1-oxo-1-(2-oxooctan-3-ylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide
SMILESCCC(NC)C(=O)N(C)C(CC)C(=O)O.CCCCCC(NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)C(CC)N(C)C(=O)C(CC)NC)C(C)C)C(C)=O.CCCCCC(NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CC(C)C)NC)C(C)C)C(C)=O
InChIInChI=1S/C37H70N6O6.C27H52N4O4.C10H20N2O3/c1-15-18-19-20-28(26(10)44)39-33(45)30(21-23(4)5)43(14)37(49)32(25(8)9)40-34(46)31(22-24(6)7)42(13)36(48)29(17-3)41(12)35(47)27(16-2)38-11;1-11-12-13-14-21(20(8)32)29-26(34)23(16-18(4)5)31(10)27(35)24(19(6)7)30-25(33)22(28-9)15-17(2)3;1-5-7(11-3)9(13)12(4)8(6-2)10(14)15/h23-25,27-32,38H,15-22H2,1-14H3,(H,39,45)(H,40,46);17-19,21-24,28H,11-16H2,1-10H3,(H,29,34)(H,30,33);7-8,11H,5-6H2,1-4H3,(H,14,15)
InChIKeyNUXOUEUBRHAQLU-UHFFFAOYSA-N
XLogP7.36
TPSA325.48 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds46
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001408.02
LogP ≤ 57.36
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[methyl-[2-(methylamino)butanoyl]amino]butanoic acid;4-methyl-2-(methylamino)-N-[3-methyl-1-[methyl-[4-methyl-1-oxo-1-(2-oxooctan-3-ylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide;4-methyl-2-[methyl-[2-[methyl-[2-(methylamino)butanoyl]amino]butanoyl]amino]-N-[3-methyl-1-[methyl-[4-methyl-1-oxo-1-(2-oxooctan-3-ylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide with MolForge

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Related Compounds

(2S)-N,4-dimethyl-2-(methylamino)-N-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-[methyl-[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
CID 122201562
(2R)-4-methyl-2-(methylamino)-N-[(2R)-3-methyl-1-[methyl-[(2R)-4-methyl-1-[[(2R)-1-[[(2R)-1-[methyl-[(2S)-4-methyl-1-[methyl-[(2S)-4-methyl-1-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide
CID 174566953
(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]butanoyl]-methylamino]-4-methyl-N-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]pentanamide
CID 121479438
3-methyl-2-[[4-methyl-2-(methylamino)pentanoyl]amino]butanoic acid
CID 118551241
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]nona-6,8-dienoyl]amino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-4-methylpentanoic acid
CID 10148666
4-methyl-N-[1-(methylamino)-1-oxopentan-2-yl]-2-[methyl-[3-methyl-2-[methyl-[4-methyl-2-[methyl(2-methylpropanoyl)amino]pentanoyl]amino]butanoyl]amino]pentanamide
CID 146233526
(2S)-2-[[(2S)-2-[[2-(fluoroamino)-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoic acid
CID 90193895
(2S)-4-methyl-2-(methylamino)-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxoheptan-2-yl]amino]pentan-2-yl]pentanamide
CID 156566910
(2S)-4-methyl-2-(methylamino)-N-[(3S)-2-methyl-4-oxoheptan-3-yl]pentanamide
CID 71315121
(2S)-N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-N,4-dimethyl-2-(methylamino)pentanamide
CID 122467702
(2S)-3-methyl-2-(2-methylundecanoylamino)butanoic acid
CID 89211028
methyl 2-[[(2S)-2-[[(2S,3R,4R)-3-acetyloxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enoyl]amino]butanoyl]-methylamino]acetate
CID 90887743

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-(methylamino)butanoyl]amino]butanoic acid;4-methyl-2-(methylamino)-N-[3-methyl-1-[methyl-[4-methyl-1-oxo-1-(2-oxooctan-3-ylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide;4-methyl-2-[methyl-[2-[methyl-[2-(methylamino)butanoyl]amino]butanoyl]amino]-N-[3-methyl-1-[methyl-[4-methyl-1-oxo-1-(2-oxooctan-3-ylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide?
The IUPAC name of 2-[methyl-[2-(methylamino)butanoyl]amino]butanoic acid;4-methyl-2-(methylamino)-N-[3-methyl-1-[methyl-[4-methyl-1-oxo-1-(2-oxooctan-3-ylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide;4-methyl-2-[methyl-[2-[methyl-[2-(methylamino)butanoyl]amino]butanoyl]amino]-N-[3-methyl-1-[methyl-[4-methyl-1-oxo-1-(2-oxooctan-3-ylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide (CID 159892395) is 2-[methyl-[2-(methylamino)butanoyl]amino]butanoic acid;4-methyl-2-(methylamino)-N-[3-methyl-1-[methyl-[4-methyl-1-oxo-1-(2-oxooctan-3-ylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide;4-methyl-2-[methyl-[2-[methyl-[2-(methylamino)butanoyl]amino]butanoyl]amino]-N-[3-methyl-1-[methyl-[4-methyl-1-oxo-1-(2-oxooctan-3-ylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide.
What is the SMILES notation for 2-[methyl-[2-(methylamino)butanoyl]amino]butanoic acid;4-methyl-2-(methylamino)-N-[3-methyl-1-[methyl-[4-methyl-1-oxo-1-(2-oxooctan-3-ylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide;4-methyl-2-[methyl-[2-[methyl-[2-(methylamino)butanoyl]amino]butanoyl]amino]-N-[3-methyl-1-[methyl-[4-methyl-1-oxo-1-(2-oxooctan-3-ylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide?
The canonical SMILES for 2-[methyl-[2-(methylamino)butanoyl]amino]butanoic acid;4-methyl-2-(methylamino)-N-[3-methyl-1-[methyl-[4-methyl-1-oxo-1-(2-oxooctan-3-ylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide;4-methyl-2-[methyl-[2-[methyl-[2-(methylamino)butanoyl]amino]butanoyl]amino]-N-[3-methyl-1-[methyl-[4-methyl-1-oxo-1-(2-oxooctan-3-ylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide is CCC(NC)C(=O)N(C)C(CC)C(=O)O.CCCCCC(NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)C(CC)N(C)C(=O)C(CC)NC)C(C)C)C(C)=O.CCCCCC(NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CC(C)C)NC)C(C)C)C(C)=O.
What is the InChIKey of 2-[methyl-[2-(methylamino)butanoyl]amino]butanoic acid;4-methyl-2-(methylamino)-N-[3-methyl-1-[methyl-[4-methyl-1-oxo-1-(2-oxooctan-3-ylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide;4-methyl-2-[methyl-[2-[methyl-[2-(methylamino)butanoyl]amino]butanoyl]amino]-N-[3-methyl-1-[methyl-[4-methyl-1-oxo-1-(2-oxooctan-3-ylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide?
The InChIKey is NUXOUEUBRHAQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H70N6O6.C27H52N4O4.C10H20N2O3/c1-15-18-19-20-28(26(10)44)39-33(45)30(21-23(4)5)43(14)37(49)32(25(8)9)40-34(46)31(22-24(6)7)42(13)36(48)29(17-3)41(12)35(47)27(16-2)38-11;1-11-12-13-14-21(20(8)32)29-26(34)23(16-18(4)5)31(10)27(35)24(19(6)7)30-25(33)22(28-9)15-17(2)3;1-5-7(11-3)9(13)12(4)8(6-2)10(14)15/h23-25,27-32,38H,15-22H2,1-14H3,(H,39,45)(H,40,46);17-19,21-24,28H,11-16H2,1-10H3,(H,29,34)(H,30,33);7-8,11H,5-6H2,1-4H3,(H,14,15).
What are the key properties of 2-[methyl-[2-(methylamino)butanoyl]amino]butanoic acid;4-methyl-2-(methylamino)-N-[3-methyl-1-[methyl-[4-methyl-1-oxo-1-(2-oxooctan-3-ylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide;4-methyl-2-[methyl-[2-[methyl-[2-(methylamino)butanoyl]amino]butanoyl]amino]-N-[3-methyl-1-[methyl-[4-methyl-1-oxo-1-(2-oxooctan-3-ylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide?
2-[methyl-[2-(methylamino)butanoyl]amino]butanoic acid;4-methyl-2-(methylamino)-N-[3-methyl-1-[methyl-[4-methyl-1-oxo-1-(2-oxooctan-3-ylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide;4-methyl-2-[methyl-[2-[methyl-[2-(methylamino)butanoyl]amino]butanoyl]amino]-N-[3-methyl-1-[methyl-[4-methyl-1-oxo-1-(2-oxooctan-3-ylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide has a molecular weight of 1408.02 g/mol, XLogP of 7.36, 46 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-(methylamino)butanoyl]amino]butanoic acid;4-methyl-2-(methylamino)-N-[3-methyl-1-[methyl-[4-methyl-1-oxo-1-(2-oxooctan-3-ylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide;4-methyl-2-[methyl-[2-[methyl-[2-(methylamino)butanoyl]amino]butanoyl]amino]-N-[3-methyl-1-[methyl-[4-methyl-1-oxo-1-(2-oxooctan-3-ylamino)pentan-2-yl]amino]-1-oxobutan-2-yl]pentanamide is sourced from PubChem (CID 159892395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).