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

C27H52N4O4 — CID 70803572

IUPAC(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1C)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/C27H52N4O4/c1-12-19(6)25(21(35-11)16-22(32)31-15-13-14-20(31)7)30(10)27(34)23(17(2)3)28-26(33)24(18(4)5)29(8)9/h17-21,23-25H,12-16H2,1-11H3,(H,28,33)/t19-,20+,21+,23-,24-,25-/m0/s1
InChIKeyVVRYPAXEKFZWPQ-KPFXFDDGSA-N
MW496.74 g/mol
LogP3.00
Rot. Bonds13

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

(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (PubChem CID 70803572) has the molecular formula C27H52N4O4 and a molecular weight of 496.74 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
PubChem CID70803572
Molecular FormulaC27H52N4O4
Molecular Weight496.74 g/mol
Exact Mass496.40
IUPAC Name(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1C)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/C27H52N4O4/c1-12-19(6)25(21(35-11)16-22(32)31-15-13-14-20(31)7)30(10)27(34)23(17(2)3)28-26(33)24(18(4)5)29(8)9/h17-21,23-25H,12-16H2,1-11H3,(H,28,33)/t19-,20+,21+,23-,24-,25-/m0/s1
InChIKeyVVRYPAXEKFZWPQ-KPFXFDDGSA-N
XLogP3.00
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.74
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

(2S)-2-[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 142457412
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(3S)-2-hydroxy-4-oxopentan-3-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 130293079
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(2R)-3-[(2-hydroxy-5-methyl-4-oxohexan-3-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 166736909
methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-hydroxypropanoate
CID 130238501
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-1-[2-[(1R,2R)-3-[2-(4-hydroxyphenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 70810644
(3R,4S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanamide
CID 146429033
2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[(1-oxo-1-phenylpropan-2-yl)amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 155355144
2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[(1-oxo-1-phenylpropan-2-yl)amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 155355142
(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(2R)-3-[2-(4-aminophenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
CID 71657059
4-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-6-methylhept-2-enoic acid
CID 123795309
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-3-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 118594377
(2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid
CID 138691732

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?
The IUPAC name of (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (CID 70803572) is (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1C)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-[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?
The InChIKey is VVRYPAXEKFZWPQ-KPFXFDDGSA-N. The full InChI is InChI=1S/C27H52N4O4/c1-12-19(6)25(21(35-11)16-22(32)31-15-13-14-20(31)7)30(10)27(34)23(17(2)3)28-26(33)24(18(4)5)29(8)9/h17-21,23-25H,12-16H2,1-11H3,(H,28,33)/t19-,20+,21+,23-,24-,25-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide has a molecular weight of 496.74 g/mol, XLogP of 3.00, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 70803572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).