(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(quinolin-6-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

C40H64N6O6 — CID 54582072

IUPAC(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(quinolin-6-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)Nc1ccc2ncccc2c1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/C40H64N6O6/c1-13-26(6)36(45(10)40(50)34(24(2)3)43-39(49)35(25(4)5)44(8)9)32(51-11)23-33(47)46-21-15-17-31(46)37(52-12)27(7)38(48)42-29-18-19-30-28(22-29)16-14-20-41-30/h14,16,18-20,22,24-27,31-32,34-37H,13,15,17,21,23H2,1-12H3,(H,42,48)(H,43,49)/t26-,27+,31-,32+,34-,35-,36-,37+/m0/s1
InChIKeyOGYJMDODCAGVGT-NHRNNVNISA-N
MW724.99 g/mol
LogP4.82
Rot. Bonds18

About (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(quinolin-6-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(quinolin-6-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (PubChem CID 54582072) has the molecular formula C40H64N6O6 and a molecular weight of 724.99 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(quinolin-6-ylamino)propyl]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-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(quinolin-6-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
PubChem CID54582072
Molecular FormulaC40H64N6O6
Molecular Weight724.99 g/mol
Exact Mass724.49
IUPAC Name(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(quinolin-6-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)Nc1ccc2ncccc2c1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/C40H64N6O6/c1-13-26(6)36(45(10)40(50)34(24(2)3)43-39(49)35(25(4)5)44(8)9)32(51-11)23-33(47)46-21-15-17-31(46)37(52-12)27(7)38(48)42-29-18-19-30-28(22-29)16-14-20-41-30/h14,16,18-20,22,24-27,31-32,34-37H,13,15,17,21,23H2,1-12H3,(H,42,48)(H,43,49)/t26-,27+,31-,32+,34-,35-,36-,37+/m0/s1
InChIKeyOGYJMDODCAGVGT-NHRNNVNISA-N
XLogP4.82
TPSA133.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500724.99
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(quinolin-6-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(quinolin-6-ylamino)propyl]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-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(quinolin-6-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (CID 54582072) is (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(quinolin-6-ylamino)propyl]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-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(quinolin-6-ylamino)propyl]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-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(quinolin-6-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)Nc1ccc2ncccc2c1)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-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(quinolin-6-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?
The InChIKey is OGYJMDODCAGVGT-NHRNNVNISA-N. The full InChI is InChI=1S/C40H64N6O6/c1-13-26(6)36(45(10)40(50)34(24(2)3)43-39(49)35(25(4)5)44(8)9)32(51-11)23-33(47)46-21-15-17-31(46)37(52-12)27(7)38(48)42-29-18-19-30-28(22-29)16-14-20-41-30/h14,16,18-20,22,24-27,31-32,34-37H,13,15,17,21,23H2,1-12H3,(H,42,48)(H,43,49)/t26-,27+,31-,32+,34-,35-,36-,37+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(quinolin-6-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(quinolin-6-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide has a molecular weight of 724.99 g/mol, XLogP of 4.82, 18 rotatable bonds, 2 hydrogen bond donors, and 8 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-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(quinolin-6-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 54582072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).