(2S,3R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-6,6,6-trifluoro-1-oxohexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide

C32H57F3N6O6S — CID 143315663

IUPAC(2S,3R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-6,6,6-trifluoro-1-oxohexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide
SMILESCCNC(=O)CC(CCC(F)(F)F)NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCS1(=O)=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C32H57F3N6O6S/c1-10-36-24(42)18-21(12-14-32(33,34)35)37-27(43)25-22(20(2)3)13-16-41(25)28(44)26(31(7,8)9)39-29(45)38-23(30(4,5)6)19-40-15-11-17-48(40,46)47/h20-23,25-26H,10-19H2,1-9H3,(H,36,42)(H,37,43)(H2,38,39,45)/t21?,22-,23-,25+,26-/m1/s1
InChIKeyDRVLYGOWIVGWPA-LOZGFZHNSA-N
MW710.90 g/mol
LogP3.38
Rot. Bonds13

About (2S,3R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-6,6,6-trifluoro-1-oxohexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide

(2S,3R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-6,6,6-trifluoro-1-oxohexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 143315663) has the molecular formula C32H57F3N6O6S and a molecular weight of 710.90 g/mol. Its IUPAC name is (2S,3R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-6,6,6-trifluoro-1-oxohexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-6,6,6-trifluoro-1-oxohexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide
PubChem CID143315663
Molecular FormulaC32H57F3N6O6S
Molecular Weight710.90 g/mol
Exact Mass710.40
IUPAC Name(2S,3R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-6,6,6-trifluoro-1-oxohexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide
SMILESCCNC(=O)CC(CCC(F)(F)F)NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCS1(=O)=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C32H57F3N6O6S/c1-10-36-24(42)18-21(12-14-32(33,34)35)37-27(43)25-22(20(2)3)13-16-41(25)28(44)26(31(7,8)9)39-29(45)38-23(30(4,5)6)19-40-15-11-17-48(40,46)47/h20-23,25-26H,10-19H2,1-9H3,(H,36,42)(H,37,43)(H2,38,39,45)/t21?,22-,23-,25+,26-/m1/s1
InChIKeyDRVLYGOWIVGWPA-LOZGFZHNSA-N
XLogP3.38
TPSA157.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.90
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,2S,5S)-N-(1-amino-6,6,6-trifluoro-1,2-dioxohexan-3-yl)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58766762
(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1-(methylideneamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58769885
(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58769942
(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1-(methylamino)-1,2-dioxohexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58799667
(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58799868
(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58799957
(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[[(2S,3S)-3-methyl-1-[methyl(methylsulfonyl)amino]pentan-2-yl]carbamoylamino]butanoyl]-N-[1,2-dioxo-1-(3,3,3-trifluoropropylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58821471
(1R,2S,5S)-N-[(2S)-4,4-difluoro-1-(2-methylpropylamino)-1-oxobutan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 59832918
(1R,2S,5S)-N-[(2S)-4,4-difluoro-1-oxo-1-[3-(2-oxopyrrolidin-1-yl)propylamino]butan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 59832924
(1R,2S,5S)-N-[(2S)-1-(2-tert-butylsulfonylethylamino)-4,4-difluoro-1-oxobutan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 59832943
(1R,2S,5S)-N-[(2S)-1-[2-(diethylamino)ethylamino]-4,4-difluoro-1-oxobutan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 59832988
(1R,2S,5S)-N-[(2S)-1-(cyclopentylamino)-4,4-difluoro-1-oxobutan-2-yl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 59833060

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-6,6,6-trifluoro-1-oxohexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,3R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-6,6,6-trifluoro-1-oxohexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 143315663) is (2S,3R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-6,6,6-trifluoro-1-oxohexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-6,6,6-trifluoro-1-oxohexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-6,6,6-trifluoro-1-oxohexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide is CCNC(=O)CC(CCC(F)(F)F)NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](CN1CCCS1(=O)=O)C(C)(C)C)C(C)(C)C.
What is the InChIKey of (2S,3R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-6,6,6-trifluoro-1-oxohexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?
The InChIKey is DRVLYGOWIVGWPA-LOZGFZHNSA-N. The full InChI is InChI=1S/C32H57F3N6O6S/c1-10-36-24(42)18-21(12-14-32(33,34)35)37-27(43)25-22(20(2)3)13-16-41(25)28(44)26(31(7,8)9)39-29(45)38-23(30(4,5)6)19-40-15-11-17-48(40,46)47/h20-23,25-26H,10-19H2,1-9H3,(H,36,42)(H,37,43)(H2,38,39,45)/t21?,22-,23-,25+,26-/m1/s1.
What are the key properties of (2S,3R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-6,6,6-trifluoro-1-oxohexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?
(2S,3R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-6,6,6-trifluoro-1-oxohexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 710.90 g/mol, XLogP of 3.38, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[(2S)-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(ethylamino)-6,6,6-trifluoro-1-oxohexan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143315663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).