N-(2-aminoethyl)-2-[1-[[3-[(2S)-1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-N-methyl-1,3-thiazole-4-carboxamide

C46H76N8O7S — CID 137456231

IUPACN-(2-aminoethyl)-2-[1-[[3-[(2S)-1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-N-methyl-1,3-thiazole-4-carboxamide
SMILESCCC(C)C(C(CC(=O)N1CCC[C@H]1C(OC)C(C)C(=O)NC(Cc1ccccc1)c1nc(C(=O)N(C)CCN)cs1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C
InChIInChI=1S/C46H76N8O7S/c1-14-30(6)40(53(11)46(59)38(28(2)3)50-43(57)39(29(4)5)51(8)9)36(60-12)26-37(55)54-23-18-21-35(54)41(61-13)31(7)42(56)48-33(25-32-19-16-15-17-20-32)44-49-34(27-62-44)45(58)52(10)24-22-47/h15-17,19-20,27-31,33,35-36,38-41H,14,18,21-26,47H2,1-13H3,(H,48,56)(H,50,57)/t30?,31?,33?,35-,36?,38?,39?,40?,41?/m0/s1
InChIKeyXQEJGGSNLRLNIY-BORIGJGDSA-N
MW885.23 g/mol
LogP4.22
Rot. Bonds24

About N-(2-aminoethyl)-2-[1-[[3-[(2S)-1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-N-methyl-1,3-thiazole-4-carboxamide

N-(2-aminoethyl)-2-[1-[[3-[(2S)-1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-N-methyl-1,3-thiazole-4-carboxamide (PubChem CID 137456231) has the molecular formula C46H76N8O7S and a molecular weight of 885.23 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[1-[[3-[(2S)-1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-N-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-[1-[[3-[(2S)-1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-N-methyl-1,3-thiazole-4-carboxamide
PubChem CID137456231
Molecular FormulaC46H76N8O7S
Molecular Weight885.23 g/mol
Exact Mass884.56
IUPAC NameN-(2-aminoethyl)-2-[1-[[3-[(2S)-1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-N-methyl-1,3-thiazole-4-carboxamide
SMILESCCC(C)C(C(CC(=O)N1CCC[C@H]1C(OC)C(C)C(=O)NC(Cc1ccccc1)c1nc(C(=O)N(C)CCN)cs1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C
InChIInChI=1S/C46H76N8O7S/c1-14-30(6)40(53(11)46(59)38(28(2)3)50-43(57)39(29(4)5)51(8)9)36(60-12)26-37(55)54-23-18-21-35(54)41(61-13)31(7)42(56)48-33(25-32-19-16-15-17-20-32)44-49-34(27-62-44)45(58)52(10)24-22-47/h15-17,19-20,27-31,33,35-36,38-41H,14,18,21-26,47H2,1-13H3,(H,48,56)(H,50,57)/t30?,31?,33?,35-,36?,38?,39?,40?,41?/m0/s1
InChIKeyXQEJGGSNLRLNIY-BORIGJGDSA-N
XLogP4.22
TPSA179.74 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.23
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-(2-aminoethyl)-2-[1-[[3-[(2S)-1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-N-methyl-1,3-thiazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-aminoethyl 2-[(1S)-1-[[(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]-2-phenylethyl]-1,3-thiazole-4-carboxylate
CID 131978926
2-[(1S)-1-[[(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]-2-phenylethyl]-N-[2-(methylamino)ethyl]-1,3-thiazole-4-carboxamide
CID 137475152
(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
(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
(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
(2S)-2-[[(2S)-2-[2-(dimethylamino)ethyl-methylamino]-3-methylbutanoyl]amino]-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-dimethylbutanamide
CID 126596044
(2S)-2-[[(2S)-2-[4-aminobutyl(methyl)amino]-3-methylbutanoyl]amino]-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-dimethylbutanamide
CID 86303825
2-[[2-[4-aminobutyl(methyl)amino]-3-methylbutanoyl]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 135305625
(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-[[(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
methyl N-[(2S)-1-[[(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]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 146227903
N-[(2S,3S)-3-amino-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide
CID 130195136

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-[1-[[3-[(2S)-1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-N-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(2-aminoethyl)-2-[1-[[3-[(2S)-1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-N-methyl-1,3-thiazole-4-carboxamide (CID 137456231) is N-(2-aminoethyl)-2-[1-[[3-[(2S)-1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-N-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-2-[1-[[3-[(2S)-1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-N-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-2-[1-[[3-[(2S)-1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-N-methyl-1,3-thiazole-4-carboxamide is CCC(C)C(C(CC(=O)N1CCC[C@H]1C(OC)C(C)C(=O)NC(Cc1ccccc1)c1nc(C(=O)N(C)CCN)cs1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C.
What is the InChIKey of N-(2-aminoethyl)-2-[1-[[3-[(2S)-1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-N-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is XQEJGGSNLRLNIY-BORIGJGDSA-N. The full InChI is InChI=1S/C46H76N8O7S/c1-14-30(6)40(53(11)46(59)38(28(2)3)50-43(57)39(29(4)5)51(8)9)36(60-12)26-37(55)54-23-18-21-35(54)41(61-13)31(7)42(56)48-33(25-32-19-16-15-17-20-32)44-49-34(27-62-44)45(58)52(10)24-22-47/h15-17,19-20,27-31,33,35-36,38-41H,14,18,21-26,47H2,1-13H3,(H,48,56)(H,50,57)/t30?,31?,33?,35-,36?,38?,39?,40?,41?/m0/s1.
What are the key properties of N-(2-aminoethyl)-2-[1-[[3-[(2S)-1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-N-methyl-1,3-thiazole-4-carboxamide?
N-(2-aminoethyl)-2-[1-[[3-[(2S)-1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-N-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 885.23 g/mol, XLogP of 4.22, 24 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-[1-[[3-[(2S)-1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-N-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 137456231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).