(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(4S)-3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

C31H60N4O5 — CID 54072508

IUPAC(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(4S)-3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
SMILESCCC(C)[C@@H](C(CC(=O)N1CCCC1C(OC)C(C)C)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/C31H60N4O5/c1-14-22(8)28(24(39-12)18-25(36)35-17-15-16-23(35)29(40-13)21(6)7)34(11)31(38)26(19(2)3)32-30(37)27(20(4)5)33(9)10/h19-24,26-29H,14-18H2,1-13H3,(H,32,37)/t22?,23?,24?,26-,27-,28-,29?/m0/s1
InChIKeyMHKYDFDQSOIYMA-HIANOMCOSA-N
MW568.84 g/mol
LogP3.65
Rot. Bonds16

About (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(4S)-3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(4S)-3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (PubChem CID 54072508) has the molecular formula C31H60N4O5 and a molecular weight of 568.84 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(4S)-3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(4S)-3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
PubChem CID54072508
Molecular FormulaC31H60N4O5
Molecular Weight568.84 g/mol
Exact Mass568.46
IUPAC Name(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(4S)-3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
SMILESCCC(C)[C@@H](C(CC(=O)N1CCCC1C(OC)C(C)C)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/C31H60N4O5/c1-14-22(8)28(24(39-12)18-25(36)35-17-15-16-23(35)29(40-13)21(6)7)34(11)31(38)26(19(2)3)32-30(37)27(20(4)5)33(9)10/h19-24,26-29H,14-18H2,1-13H3,(H,32,37)/t22?,23?,24?,26-,27-,28-,29?/m0/s1
InChIKeyMHKYDFDQSOIYMA-HIANOMCOSA-N
XLogP3.65
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.84
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(4S)-3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide with MolForge

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Related Compounds

(3S,4S)-4-[[(2S)-2-(2-ethylbutanoylamino)-3-methylbutanoyl]amino]-3-hydroxy-6-methyl-N-[(2S)-1-(3-methylbutylamino)-1-oxopropan-2-yl]heptanamide
CID 44378990
(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid
CID 10579445
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-N-hydroxy-4-methylpentanamide
CID 72201583
(3R,6S,9S,12S,15S,18R,19R)-6-[[(3S)-1-(2-aminoethyl)pyrrolidin-3-yl]oxymethyl]-9-(aminomethyl)-12-cycloheptyl-19-hexyl-3,16,18-trimethyl-15-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-5,8,11,14,17-pentone
CID 155121084
cyclo[D-N(Me)Leu-N(Me)Leu-Sta-N(Me)Leu-D-Pro-Sta]
CID 122177359
methyl (2S,4S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[2,4-dimethyloctanoyl(methyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]-methylamino]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 73350086
L-Alaninamide, N-acetyl-L-alanyl-N-(4-((1-(aminocarbonyl)-2-methylbutyl)amino)-2-hydroxy-1-(2-methylpropyl)-4-oxobutyl)-, (1S-(1R*,2R*,4(1R*,2R*)))-
CID 5479216
Desaetophenineaetokthonostatin
CID 168010308
H-Sta(3R,4S)-Pro-Ala-NH2
CID 10521264
cyclo[N(Me)Leu-N(Me)Leu-Sta-N(Me)Leu-D-Pro-Sta]
CID 122177356
cyclo[N(Me)Leu-N(Me)Leu-Sta-N(Me)Leu-Pro-Sta]
CID 122177357
cyclo[N(Me)Leu-N(Me)Leu-Sta-N(Me)Leu-D-Pro-Sta(3R,4R)]
CID 122177358

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(4S)-3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?
The IUPAC name of (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(4S)-3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (CID 54072508) is (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(4S)-3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(4S)-3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(4S)-3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is CCC(C)[C@@H](C(CC(=O)N1CCCC1C(OC)C(C)C)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(4S)-3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?
The InChIKey is MHKYDFDQSOIYMA-HIANOMCOSA-N. The full InChI is InChI=1S/C31H60N4O5/c1-14-22(8)28(24(39-12)18-25(36)35-17-15-16-23(35)29(40-13)21(6)7)34(11)31(38)26(19(2)3)32-30(37)27(20(4)5)33(9)10/h19-24,26-29H,14-18H2,1-13H3,(H,32,37)/t22?,23?,24?,26-,27-,28-,29?/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(4S)-3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(4S)-3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide has a molecular weight of 568.84 g/mol, XLogP of 3.65, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(4S)-3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 54072508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).