(2S)-2-amino-N-[(3R,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylamino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

C32H50F3N5O8S — CID 153342963

IUPAC(2S)-2-amino-N-[(3R,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylamino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
SMILESCC[C@H](C)C([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)NS(=O)(=O)c1ccc(NC(=O)C(F)(F)F)cc1)OC)N(C)C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C32H50F3N5O8S/c1-9-19(4)27(39(6)30(43)26(36)18(2)3)24(47-7)17-25(41)40-16-10-11-23(40)28(48-8)20(5)29(42)38-49(45,46)22-14-12-21(13-15-22)37-31(44)32(33,34)35/h12-15,18-20,23-24,26-28H,9-11,16-17,36H2,1-8H3,(H,37,44)(H,38,42)/t19-,20+,23?,24+,26-,27?,28+/m0/s1
InChIKeyTWKRWVFDUJNSGW-XRZPONSMSA-N
MW721.84 g/mol
LogP2.90
Rot. Bonds16

About (2S)-2-amino-N-[(3R,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylamino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

(2S)-2-amino-N-[(3R,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylamino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (PubChem CID 153342963) has the molecular formula C32H50F3N5O8S and a molecular weight of 721.84 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3R,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylamino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(3R,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylamino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
PubChem CID153342963
Molecular FormulaC32H50F3N5O8S
Molecular Weight721.84 g/mol
Exact Mass721.33
IUPAC Name(2S)-2-amino-N-[(3R,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylamino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
SMILESCC[C@H](C)C([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)NS(=O)(=O)c1ccc(NC(=O)C(F)(F)F)cc1)OC)N(C)C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C32H50F3N5O8S/c1-9-19(4)27(39(6)30(43)26(36)18(2)3)24(47-7)17-25(41)40-16-10-11-23(40)28(48-8)20(5)29(42)38-49(45,46)22-14-12-21(13-15-22)37-31(44)32(33,34)35/h12-15,18-20,23-24,26-28H,9-11,16-17,36H2,1-8H3,(H,37,44)(H,38,42)/t19-,20+,23?,24+,26-,27?,28+/m0/s1
InChIKeyTWKRWVFDUJNSGW-XRZPONSMSA-N
XLogP2.90
TPSA177.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500721.84
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S)-2-amino-N-[(3R,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylamino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylamino]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 118974742
(2R)-N-[1-[[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylamino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
CID 135237542
(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-oxo-3-phenyl-1-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylamino]propan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 134213071
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5R)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methylsulfonylamino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 130365508
2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methylsulfonylamino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 135237456
tert-butyl N-[(2S)-1-[[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methylsulfonylamino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 118203461
(2S)-N-[(3R)-1-[(2S)-2-[(1R,2R)-3-[(4-aminophenyl)sulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
CID 126542037
(2S)-N-[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[4-(aminomethyl)phenyl]sulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
CID 118937272
methyl (2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate
CID 118585334
(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[2-oxo-2-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]methylsulfonylamino]ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 126541658
(2S)-N-[(3S,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[4-(1-aminocyclopropyl)phenyl]sulfonylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
CID 118937255
(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-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfinylamino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 170152239

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(3R,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylamino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?
The IUPAC name of (2S)-2-amino-N-[(3R,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylamino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (CID 153342963) is (2S)-2-amino-N-[(3R,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylamino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(3R,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylamino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(3R,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylamino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is CC[C@H](C)C([C@@H](CC(=O)N1CCCC1[C@H](OC)[C@@H](C)C(=O)NS(=O)(=O)c1ccc(NC(=O)C(F)(F)F)cc1)OC)N(C)C(=O)[C@@H](N)C(C)C.
What is the InChIKey of (2S)-2-amino-N-[(3R,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylamino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?
The InChIKey is TWKRWVFDUJNSGW-XRZPONSMSA-N. The full InChI is InChI=1S/C32H50F3N5O8S/c1-9-19(4)27(39(6)30(43)26(36)18(2)3)24(47-7)17-25(41)40-16-10-11-23(40)28(48-8)20(5)29(42)38-49(45,46)22-14-12-21(13-15-22)37-31(44)32(33,34)35/h12-15,18-20,23-24,26-28H,9-11,16-17,36H2,1-8H3,(H,37,44)(H,38,42)/t19-,20+,23?,24+,26-,27?,28+/m0/s1.
What are the key properties of (2S)-2-amino-N-[(3R,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylamino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?
(2S)-2-amino-N-[(3R,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylamino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide has a molecular weight of 721.84 g/mol, XLogP of 2.90, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(3R,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfonylamino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 153342963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).