(2S)-2-[2-(4-aminophenyl)ethyl-methylamino]-N-[2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-1-(2,3-dihydro-1,3-thiazol-2-yl)-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide

C46H71N7O6S — CID 130462373

IUPAC(2S)-2-[2-(4-aminophenyl)ethyl-methylamino]-N-[2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-1-(2,3-dihydro-1,3-thiazol-2-yl)-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C1NC=CS1)OC)N(C)C(=O)CNC(=O)[C@H](C(C)C)N(C)CCc1ccc(N)cc1
InChIInChI=1S/C46H71N7O6S/c1-10-31(4)42(52(7)40(55)29-49-45(57)41(30(2)3)51(6)25-22-33-18-20-35(47)21-19-33)38(58-8)28-39(54)53-24-14-17-37(53)43(59-9)32(5)44(56)50-36(46-48-23-26-60-46)27-34-15-12-11-13-16-34/h11-13,15-16,18-21,23,26,30-32,36-38,41-43,46,48H,10,14,17,22,24-25,27-29,47H2,1-9H3,(H,49,57)(H,50,56)/t31-,32+,36-,37-,38+,41-,42-,43+,46?/m0/s1
InChIKeyZGYRKAJPZZKIQD-UXUUKKAWSA-N
MW850.18 g/mol
LogP4.67
Rot. Bonds23

About (2S)-2-[2-(4-aminophenyl)ethyl-methylamino]-N-[2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-1-(2,3-dihydro-1,3-thiazol-2-yl)-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide

(2S)-2-[2-(4-aminophenyl)ethyl-methylamino]-N-[2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-1-(2,3-dihydro-1,3-thiazol-2-yl)-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide (PubChem CID 130462373) has the molecular formula C46H71N7O6S and a molecular weight of 850.18 g/mol. Its IUPAC name is (2S)-2-[2-(4-aminophenyl)ethyl-methylamino]-N-[2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-1-(2,3-dihydro-1,3-thiazol-2-yl)-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[2-(4-aminophenyl)ethyl-methylamino]-N-[2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-1-(2,3-dihydro-1,3-thiazol-2-yl)-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide
PubChem CID130462373
Molecular FormulaC46H71N7O6S
Molecular Weight850.18 g/mol
Exact Mass849.52
IUPAC Name(2S)-2-[2-(4-aminophenyl)ethyl-methylamino]-N-[2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-1-(2,3-dihydro-1,3-thiazol-2-yl)-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C1NC=CS1)OC)N(C)C(=O)CNC(=O)[C@H](C(C)C)N(C)CCc1ccc(N)cc1
InChIInChI=1S/C46H71N7O6S/c1-10-31(4)42(52(7)40(55)29-49-45(57)41(30(2)3)51(6)25-22-33-18-20-35(47)21-19-33)38(58-8)28-39(54)53-24-14-17-37(53)43(59-9)32(5)44(56)50-36(46-48-23-26-60-46)27-34-15-12-11-13-16-34/h11-13,15-16,18-21,23,26,30-32,36-38,41-43,46,48H,10,14,17,22,24-25,27-29,47H2,1-9H3,(H,49,57)(H,50,56)/t31-,32+,36-,37-,38+,41-,42-,43+,46?/m0/s1
InChIKeyZGYRKAJPZZKIQD-UXUUKKAWSA-N
XLogP4.67
TPSA158.57 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500850.18
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (2S)-2-[2-(4-aminophenyl)ethyl-methylamino]-N-[2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-1-(2,3-dihydro-1,3-thiazol-2-yl)-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide with MolForge

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Related Compounds

2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 129093110
methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[[(2S)-2-[[2-[2-(4-aminophenyl)ethyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 126596136
2-(dimethylamino)-N-[2-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide
CID 146429035
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 90231833
N-[2-[[1-[2-[3-[[1-[(4-aminophenyl)sulfinylamino]-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]-2-oxoethyl]-2-(dimethylamino)-3-methylbutanamide
CID 145041768
2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;propane
CID 144647231
2-[[2-[2-(4-aminophenyl)ethyl-methylamino]-3-methylbutanoyl]amino]-N-[1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 123766607
N-[2-[[3-methoxy-1-[2-(1-methoxy-2-methylpropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-[methyl-[2-[4-(methylamino)phenyl]ethyl]amino]butanamide
CID 130462372
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
N-[2-[[1-[2-[3-[[1-(3-aminophenyl)-3-cyanopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-[2-fluoroethyl(methyl)amino]-3-methylbutanamide;propane
CID 168957802
4-[2-[[1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-3-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethyl]benzoic acid
CID 139314909
2-[(3-aminophenyl)methyl-methylamino]-N-[2-[[1-[2-[3-[[(2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide
CID 130462416

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(4-aminophenyl)ethyl-methylamino]-N-[2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-1-(2,3-dihydro-1,3-thiazol-2-yl)-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-[2-(4-aminophenyl)ethyl-methylamino]-N-[2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-1-(2,3-dihydro-1,3-thiazol-2-yl)-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide (CID 130462373) is (2S)-2-[2-(4-aminophenyl)ethyl-methylamino]-N-[2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-1-(2,3-dihydro-1,3-thiazol-2-yl)-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[2-(4-aminophenyl)ethyl-methylamino]-N-[2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-1-(2,3-dihydro-1,3-thiazol-2-yl)-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[2-(4-aminophenyl)ethyl-methylamino]-N-[2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-1-(2,3-dihydro-1,3-thiazol-2-yl)-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C1NC=CS1)OC)N(C)C(=O)CNC(=O)[C@H](C(C)C)N(C)CCc1ccc(N)cc1.
What is the InChIKey of (2S)-2-[2-(4-aminophenyl)ethyl-methylamino]-N-[2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-1-(2,3-dihydro-1,3-thiazol-2-yl)-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide?
The InChIKey is ZGYRKAJPZZKIQD-UXUUKKAWSA-N. The full InChI is InChI=1S/C46H71N7O6S/c1-10-31(4)42(52(7)40(55)29-49-45(57)41(30(2)3)51(6)25-22-33-18-20-35(47)21-19-33)38(58-8)28-39(54)53-24-14-17-37(53)43(59-9)32(5)44(56)50-36(46-48-23-26-60-46)27-34-15-12-11-13-16-34/h11-13,15-16,18-21,23,26,30-32,36-38,41-43,46,48H,10,14,17,22,24-25,27-29,47H2,1-9H3,(H,49,57)(H,50,56)/t31-,32+,36-,37-,38+,41-,42-,43+,46?/m0/s1.
What are the key properties of (2S)-2-[2-(4-aminophenyl)ethyl-methylamino]-N-[2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-1-(2,3-dihydro-1,3-thiazol-2-yl)-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide?
(2S)-2-[2-(4-aminophenyl)ethyl-methylamino]-N-[2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-1-(2,3-dihydro-1,3-thiazol-2-yl)-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide has a molecular weight of 850.18 g/mol, XLogP of 4.67, 23 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(4-aminophenyl)ethyl-methylamino]-N-[2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S)-1-(2,3-dihydro-1,3-thiazol-2-yl)-2-phenylethyl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methylbutanamide is sourced from PubChem (CID 130462373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).