N-[1-[2-[3-[benzyl(2-phenylethyl)amino]-1-methylsulfanyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide

C45H71N5O5S — CID 10147286

IUPACN-[1-[2-[3-[benzyl(2-phenylethyl)amino]-1-methylsulfanyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
SMILESCCC(C)C(C(CC(=O)N1CCCC1C(CC(=O)N(CCc1ccccc1)Cc1ccccc1)SC)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C
InChIInChI=1S/C45H71N5O5S/c1-12-33(6)43(48(9)45(54)41(31(2)3)46-44(53)42(32(4)5)47(7)8)37(55-10)28-40(52)50-26-19-24-36(50)38(56-11)29-39(51)49(30-35-22-17-14-18-23-35)27-25-34-20-15-13-16-21-34/h13-18,20-23,31-33,36-38,41-43H,12,19,24-30H2,1-11H3,(H,46,53)
InChIKeyRMXPUSRBVISBTH-UHFFFAOYSA-N
MW794.16 g/mol
LogP6.38
Rot. Bonds22

About N-[1-[2-[3-[benzyl(2-phenylethyl)amino]-1-methylsulfanyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide

N-[1-[2-[3-[benzyl(2-phenylethyl)amino]-1-methylsulfanyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide (PubChem CID 10147286) has the molecular formula C45H71N5O5S and a molecular weight of 794.16 g/mol. Its IUPAC name is N-[1-[2-[3-[benzyl(2-phenylethyl)amino]-1-methylsulfanyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[1-[2-[3-[benzyl(2-phenylethyl)amino]-1-methylsulfanyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
PubChem CID10147286
Molecular FormulaC45H71N5O5S
Molecular Weight794.16 g/mol
Exact Mass793.52
IUPAC NameN-[1-[2-[3-[benzyl(2-phenylethyl)amino]-1-methylsulfanyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
SMILESCCC(C)C(C(CC(=O)N1CCCC1C(CC(=O)N(CCc1ccccc1)Cc1ccccc1)SC)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C
InChIInChI=1S/C45H71N5O5S/c1-12-33(6)43(48(9)45(54)41(31(2)3)46-44(53)42(32(4)5)47(7)8)37(55-10)28-40(52)50-26-19-24-36(50)38(56-11)29-39(51)49(30-35-22-17-14-18-23-35)27-25-34-20-15-13-16-21-34/h13-18,20-23,31-33,36-38,41-43H,12,19,24-30H2,1-11H3,(H,46,53)
InChIKeyRMXPUSRBVISBTH-UHFFFAOYSA-N
XLogP6.38
TPSA102.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.16
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[1-ethylsulfanyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 10305691
2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[3-(N-ethyl-3,4-dimethoxyanilino)-1-methylsulfanyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 22717797
2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[1-(4-hydroxyphenyl)sulfanyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 22717762
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2S)-2-[(1R,2S)-2-methyl-3-[methyl-[2-(3-methylphenyl)ethyl]amino]-1-methylsulfanyl-3-oxopropyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 59021641
2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-5-methyl-1-[2-[1-methylsulfanyl-3-(naphthalen-2-ylamino)-3-oxopropyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 10190475
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(4R,5R)-1-[2-[(1R,2S)-3-[2-(3-hydroxyphenyl)ethyl-methylamino]-2-methyl-1-methylsulfanyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;hydrochloride
CID 24782494
2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-5-methyl-1-[2-[1-methylsulfonyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 10234032
N-[(2S,3S)-3-amino-1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide
CID 122531658
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 129109133
N-[1-[2-[1-tert-butylsulfanyl-3-(N-ethyl-4-hydroxyanilino)-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
CID 22717845
(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
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[2-[4-(methylamino)phenyl]ethylamino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 118066566

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[3-[benzyl(2-phenylethyl)amino]-1-methylsulfanyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?
The IUPAC name of N-[1-[2-[3-[benzyl(2-phenylethyl)amino]-1-methylsulfanyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide (CID 10147286) is N-[1-[2-[3-[benzyl(2-phenylethyl)amino]-1-methylsulfanyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide.
What is the SMILES notation for N-[1-[2-[3-[benzyl(2-phenylethyl)amino]-1-methylsulfanyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?
The canonical SMILES for N-[1-[2-[3-[benzyl(2-phenylethyl)amino]-1-methylsulfanyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide is CCC(C)C(C(CC(=O)N1CCCC1C(CC(=O)N(CCc1ccccc1)Cc1ccccc1)SC)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C.
What is the InChIKey of N-[1-[2-[3-[benzyl(2-phenylethyl)amino]-1-methylsulfanyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?
The InChIKey is RMXPUSRBVISBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H71N5O5S/c1-12-33(6)43(48(9)45(54)41(31(2)3)46-44(53)42(32(4)5)47(7)8)37(55-10)28-40(52)50-26-19-24-36(50)38(56-11)29-39(51)49(30-35-22-17-14-18-23-35)27-25-34-20-15-13-16-21-34/h13-18,20-23,31-33,36-38,41-43H,12,19,24-30H2,1-11H3,(H,46,53).
What are the key properties of N-[1-[2-[3-[benzyl(2-phenylethyl)amino]-1-methylsulfanyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide?
N-[1-[2-[3-[benzyl(2-phenylethyl)amino]-1-methylsulfanyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide has a molecular weight of 794.16 g/mol, XLogP of 6.38, 22 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[3-[benzyl(2-phenylethyl)amino]-1-methylsulfanyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide is sourced from PubChem (CID 10147286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).