3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylsulfanylpropanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide

C34H52N4O5S2 — CID 145284935

IUPAC3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylsulfanylpropanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide
SMILESCCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)c1nccs1)OC)N(C)C(=O)CCSC
InChIInChI=1S/C34H52N4O5S2/c1-8-23(2)31(37(4)29(39)16-19-44-7)28(42-5)22-30(40)38-18-12-15-27(38)32(43-6)24(3)33(41)36-26(34-35-17-20-45-34)21-25-13-10-9-11-14-25/h9-11,13-14,17,20,23-24,26-28,31-32H,8,12,15-16,18-19,21-22H2,1-7H3,(H,36,41)
InChIKeyPNMLXSCSGOFBFV-UHFFFAOYSA-N
MW660.95 g/mol
LogP5.22
Rot. Bonds18

About 3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylsulfanylpropanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide

3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylsulfanylpropanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide (PubChem CID 145284935) has the molecular formula C34H52N4O5S2 and a molecular weight of 660.95 g/mol. Its IUPAC name is 3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylsulfanylpropanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylsulfanylpropanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide
PubChem CID145284935
Molecular FormulaC34H52N4O5S2
Molecular Weight660.95 g/mol
Exact Mass660.34
IUPAC Name3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylsulfanylpropanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide
SMILESCCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)c1nccs1)OC)N(C)C(=O)CCSC
InChIInChI=1S/C34H52N4O5S2/c1-8-23(2)31(37(4)29(39)16-19-44-7)28(42-5)22-30(40)38-18-12-15-27(38)32(43-6)24(3)33(41)36-26(34-35-17-20-45-34)21-25-13-10-9-11-14-25/h9-11,13-14,17,20,23-24,26-28,31-32H,8,12,15-16,18-19,21-22H2,1-7H3,(H,36,41)
InChIKeyPNMLXSCSGOFBFV-UHFFFAOYSA-N
XLogP5.22
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.95
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(5S)-3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 166805995
2-amino-N-[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 135305633
(2S)-N-[2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide
CID 144981822
N-[2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-(methylamino)butanamide
CID 155468745
3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-(methylamino)acetyl]amino]hexanoyl]pyrrolidin-2-yl]-2-methyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide
CID 167027586
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 163832819
N-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 118086133
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4R,5S)-3-methoxy-1-[(2S)-2-[(1R,2S)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 15597823
2-[2-(dimethylamino)ethyl-methylamino]-N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide
CID 167281521
(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(propan-2-yl)amino]butanoyl]amino]butanamide
CID 59165367
(2S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(5S)-3-methoxy-1-[2-[(2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 163889116
(2S)-2-(dimethylamino)-N-[(2S,3S)-3-hydroxy-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-3-methylbutanamide
CID 146820032

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylsulfanylpropanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide?
The IUPAC name of 3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylsulfanylpropanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide (CID 145284935) is 3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylsulfanylpropanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide.
What is the SMILES notation for 3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylsulfanylpropanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide?
The canonical SMILES for 3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylsulfanylpropanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)c1nccs1)OC)N(C)C(=O)CCSC.
What is the InChIKey of 3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylsulfanylpropanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide?
The InChIKey is PNMLXSCSGOFBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52N4O5S2/c1-8-23(2)31(37(4)29(39)16-19-44-7)28(42-5)22-30(40)38-18-12-15-27(38)32(43-6)24(3)33(41)36-26(34-35-17-20-45-34)21-25-13-10-9-11-14-25/h9-11,13-14,17,20,23-24,26-28,31-32H,8,12,15-16,18-19,21-22H2,1-7H3,(H,36,41).
What are the key properties of 3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylsulfanylpropanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide?
3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylsulfanylpropanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide has a molecular weight of 660.95 g/mol, XLogP of 5.22, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylsulfanylpropanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methyl-N-[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]propanamide is sourced from PubChem (CID 145284935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).