(2S,3R)-3-tert-butyl-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-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide

C33H57F3N6O7S — CID 162581839

IUPAC(2S,3R)-3-tert-butyl-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-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide
SMILESCCNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1[C@@H](C(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/C33H57F3N6O7S/c1-11-37-27(45)24(43)21(13-15-33(34,35)36)38-26(44)23-20(30(2,3)4)14-17-42(23)28(46)25(32(8,9)10)40-29(47)39-22(31(5,6)7)19-41-16-12-18-50(41,48)49/h20-23,25H,11-19H2,1-10H3,(H,37,45)(H,38,44)(H2,39,40,47)/t20-,21?,22+,23-,25+/m0/s1
InChIKeyCAEQRLXMXGSQFQ-DIVNOCLMSA-N
MW738.91 g/mol
LogP2.95
Rot. Bonds12

About (2S,3R)-3-tert-butyl-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-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide

(2S,3R)-3-tert-butyl-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-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 162581839) has the molecular formula C33H57F3N6O7S and a molecular weight of 738.91 g/mol. Its IUPAC name is (2S,3R)-3-tert-butyl-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-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-3-tert-butyl-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-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide
PubChem CID162581839
Molecular FormulaC33H57F3N6O7S
Molecular Weight738.91 g/mol
Exact Mass738.40
IUPAC Name(2S,3R)-3-tert-butyl-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-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide
SMILESCCNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1[C@@H](C(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/C33H57F3N6O7S/c1-11-37-27(45)24(43)21(13-15-33(34,35)36)38-26(44)23-20(30(2,3)4)14-17-42(23)28(46)25(32(8,9)10)40-29(47)39-22(31(5,6)7)19-41-16-12-18-50(41,48)49/h20-23,25H,11-19H2,1-10H3,(H,37,45)(H,38,44)(H2,39,40,47)/t20-,21?,22+,23-,25+/m0/s1
InChIKeyCAEQRLXMXGSQFQ-DIVNOCLMSA-N
XLogP2.95
TPSA174.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500738.91
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-tert-butyl-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-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,3R)-3-tert-butyl-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-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide (CID 162581839) is (2S,3R)-3-tert-butyl-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-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3R)-3-tert-butyl-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-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3R)-3-tert-butyl-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-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide is CCNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1[C@@H](C(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)-3-tert-butyl-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-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is CAEQRLXMXGSQFQ-DIVNOCLMSA-N. The full InChI is InChI=1S/C33H57F3N6O7S/c1-11-37-27(45)24(43)21(13-15-33(34,35)36)38-26(44)23-20(30(2,3)4)14-17-42(23)28(46)25(32(8,9)10)40-29(47)39-22(31(5,6)7)19-41-16-12-18-50(41,48)49/h20-23,25H,11-19H2,1-10H3,(H,37,45)(H,38,44)(H2,39,40,47)/t20-,21?,22+,23-,25+/m0/s1.
What are the key properties of (2S,3R)-3-tert-butyl-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-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide?
(2S,3R)-3-tert-butyl-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-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 738.91 g/mol, XLogP of 2.95, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-tert-butyl-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-1,2-dioxohexan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162581839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).