(2S,3R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-(2-methylprop-1-enyl)-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide

C36H57F3N6O7S — CID 162604127

IUPAC(2S,3R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-(2-methylprop-1-enyl)-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
SMILESC=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)C1CCCCC1
InChIInChI=1S/C36H57F3N6O7S/c1-7-17-40-32(48)30(46)26(14-16-36(37,38)39)41-31(47)29-25(21-23(2)3)15-19-45(29)33(49)28(24-12-9-8-10-13-24)43-34(50)42-27(35(4,5)6)22-44-18-11-20-53(44,51)52/h7,21,24-29H,1,8-20,22H2,2-6H3,(H,40,48)(H,41,47)(H2,42,43,50)/t25-,26?,27-,28+,29+/m1/s1
InChIKeyZISWHAXYBPLAAP-GRIBUZNISA-N
MW774.95 g/mol
LogP3.57
Rot. Bonds15

About (2S,3R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-(2-methylprop-1-enyl)-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide

(2S,3R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-(2-methylprop-1-enyl)-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 162604127) has the molecular formula C36H57F3N6O7S and a molecular weight of 774.95 g/mol. Its IUPAC name is (2S,3R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-(2-methylprop-1-enyl)-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-(2-methylprop-1-enyl)-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
PubChem CID162604127
Molecular FormulaC36H57F3N6O7S
Molecular Weight774.95 g/mol
Exact Mass774.40
IUPAC Name(2S,3R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-(2-methylprop-1-enyl)-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
SMILESC=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)C1CCCCC1
InChIInChI=1S/C36H57F3N6O7S/c1-7-17-40-32(48)30(46)26(14-16-36(37,38)39)41-31(47)29-25(21-23(2)3)15-19-45(29)33(49)28(24-12-9-8-10-13-24)43-34(50)42-27(35(4,5)6)22-44-18-11-20-53(44,51)52/h7,21,24-29H,1,8-20,22H2,2-6H3,(H,40,48)(H,41,47)(H2,42,43,50)/t25-,26?,27-,28+,29+/m1/s1
InChIKeyZISWHAXYBPLAAP-GRIBUZNISA-N
XLogP3.57
TPSA174.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500774.95
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-(2-methylprop-1-enyl)-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,3R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-(2-methylprop-1-enyl)-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide (CID 162604127) is (2S,3R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-(2-methylprop-1-enyl)-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-(2-methylprop-1-enyl)-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-(2-methylprop-1-enyl)-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide is C=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)C1CCCCC1.
What is the InChIKey of (2S,3R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-(2-methylprop-1-enyl)-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is ZISWHAXYBPLAAP-GRIBUZNISA-N. The full InChI is InChI=1S/C36H57F3N6O7S/c1-7-17-40-32(48)30(46)26(14-16-36(37,38)39)41-31(47)29-25(21-23(2)3)15-19-45(29)33(49)28(24-12-9-8-10-13-24)43-34(50)42-27(35(4,5)6)22-44-18-11-20-53(44,51)52/h7,21,24-29H,1,8-20,22H2,2-6H3,(H,40,48)(H,41,47)(H2,42,43,50)/t25-,26?,27-,28+,29+/m1/s1.
What are the key properties of (2S,3R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-(2-methylprop-1-enyl)-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?
(2S,3R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-(2-methylprop-1-enyl)-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 774.95 g/mol, XLogP of 3.57, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-(2-methylprop-1-enyl)-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162604127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).