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

C34H65N5O6 — CID 59064266

IUPAC(2R)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4R,5S)-3-methoxy-1-[(2R)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(propylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
SMILESCCCNC(=O)[C@H](C)[C@@H](OC)[C@H]1CCCN1C(=O)C[C@@H](OC)[C@@H]([C@@H](C)CC)N(C)C(=O)[C@H](NC(=O)[C@@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/C34H65N5O6/c1-14-18-35-32(41)24(8)31(45-13)25-17-16-19-39(25)27(40)20-26(44-12)30(23(7)15-2)38(11)34(43)28(21(3)4)36-33(42)29(22(5)6)37(9)10/h21-26,28-31H,14-20H2,1-13H3,(H,35,41)(H,36,42)/t23-,24+,25+,26+,28+,29+,30+,31+/m0/s1
InChIKeyZLWHFCQNMQFZPR-PAECRQKSSA-N
MW639.92 g/mol
LogP3.16
Rot. Bonds19

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

(2R)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4R,5S)-3-methoxy-1-[(2R)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(propylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (PubChem CID 59064266) has the molecular formula C34H65N5O6 and a molecular weight of 639.92 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4R,5S)-3-methoxy-1-[(2R)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(propylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4R,5S)-3-methoxy-1-[(2R)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(propylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
PubChem CID59064266
Molecular FormulaC34H65N5O6
Molecular Weight639.92 g/mol
Exact Mass639.49
IUPAC Name(2R)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4R,5S)-3-methoxy-1-[(2R)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(propylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
SMILESCCCNC(=O)[C@H](C)[C@@H](OC)[C@H]1CCCN1C(=O)C[C@@H](OC)[C@@H]([C@@H](C)CC)N(C)C(=O)[C@H](NC(=O)[C@@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/C34H65N5O6/c1-14-18-35-32(41)24(8)31(45-13)25-17-16-19-39(25)27(40)20-26(44-12)30(23(7)15-2)38(11)34(43)28(21(3)4)36-33(42)29(22(5)6)37(9)10/h21-26,28-31H,14-20H2,1-13H3,(H,35,41)(H,36,42)/t23-,24+,25+,26+,28+,29+,30+,31+/m0/s1
InChIKeyZLWHFCQNMQFZPR-PAECRQKSSA-N
XLogP3.16
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.92
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

Microcolin M
CID 139291861
(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
(4R)-3-hydroxy-6-methyl-4-[methyl-[(2R)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-N-[(2S)-1-(4-methylpentanoylamino)-1-oxopropan-2-yl]heptanamide
CID 44324957
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
Veraguamide I, (rel)-
CID 53355570
Desaetophenineaetokthonostatin
CID 168010308
H-Sta(3R,4S)-Pro-Ala-NH2
CID 10521264

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4R,5S)-3-methoxy-1-[(2R)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(propylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?
The IUPAC name of (2R)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4R,5S)-3-methoxy-1-[(2R)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(propylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (CID 59064266) is (2R)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4R,5S)-3-methoxy-1-[(2R)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(propylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.
What is the SMILES notation for (2R)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4R,5S)-3-methoxy-1-[(2R)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(propylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?
The canonical SMILES for (2R)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4R,5S)-3-methoxy-1-[(2R)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(propylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is CCCNC(=O)[C@H](C)[C@@H](OC)[C@H]1CCCN1C(=O)C[C@@H](OC)[C@@H]([C@@H](C)CC)N(C)C(=O)[C@H](NC(=O)[C@@H](C(C)C)N(C)C)C(C)C.
What is the InChIKey of (2R)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4R,5S)-3-methoxy-1-[(2R)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(propylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?
The InChIKey is ZLWHFCQNMQFZPR-PAECRQKSSA-N. The full InChI is InChI=1S/C34H65N5O6/c1-14-18-35-32(41)24(8)31(45-13)25-17-16-19-39(25)27(40)20-26(44-12)30(23(7)15-2)38(11)34(43)28(21(3)4)36-33(42)29(22(5)6)37(9)10/h21-26,28-31H,14-20H2,1-13H3,(H,35,41)(H,36,42)/t23-,24+,25+,26+,28+,29+,30+,31+/m0/s1.
What are the key properties of (2R)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4R,5S)-3-methoxy-1-[(2R)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(propylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?
(2R)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4R,5S)-3-methoxy-1-[(2R)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(propylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide has a molecular weight of 639.92 g/mol, XLogP of 3.16, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4R,5S)-3-methoxy-1-[(2R)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(propylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 59064266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).