3-tert-butyl-1-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide

C37H55F3N6O7S — CID 70332262

IUPAC3-tert-butyl-1-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-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)C1C(C(C)(C)C)CCN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)c2ccccn2)CCCCC1)C(C)(C)C
InChIInChI=1S/C37H55F3N6O7S/c1-8-20-42-31(49)28(47)25(15-19-37(38,39)40)43-30(48)27-24(34(2,3)4)16-22-46(27)32(50)29(35(5,6)7)44-33(51)45-36(17-11-9-12-18-36)23-54(52,53)26-14-10-13-21-41-26/h8,10,13-14,21,24-25,27,29H,1,9,11-12,15-20,22-23H2,2-7H3,(H,42,49)(H,43,48)(H2,44,45,51)/t24?,25?,27?,29-/m1/s1
InChIKeyGVODSPPRAQKPKA-LCLUTDESSA-N
MW784.94 g/mol
LogP4.23
Rot. Bonds14

About 3-tert-butyl-1-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide

3-tert-butyl-1-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 70332262) has the molecular formula C37H55F3N6O7S and a molecular weight of 784.94 g/mol. Its IUPAC name is 3-tert-butyl-1-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-1-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide
PubChem CID70332262
Molecular FormulaC37H55F3N6O7S
Molecular Weight784.94 g/mol
Exact Mass784.38
IUPAC Name3-tert-butyl-1-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-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)C1C(C(C)(C)C)CCN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)c2ccccn2)CCCCC1)C(C)(C)C
InChIInChI=1S/C37H55F3N6O7S/c1-8-20-42-31(49)28(47)25(15-19-37(38,39)40)43-30(48)27-24(34(2,3)4)16-22-46(27)32(50)29(35(5,6)7)44-33(51)45-36(17-11-9-12-18-36)23-54(52,53)26-14-10-13-21-41-26/h8,10,13-14,21,24-25,27,29H,1,9,11-12,15-20,22-23H2,2-7H3,(H,42,49)(H,43,48)(H2,44,45,51)/t24?,25?,27?,29-/m1/s1
InChIKeyGVODSPPRAQKPKA-LCLUTDESSA-N
XLogP4.23
TPSA183.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500784.94
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 3-tert-butyl-1-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of 3-tert-butyl-1-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide (CID 70332262) is 3-tert-butyl-1-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 3-tert-butyl-1-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for 3-tert-butyl-1-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-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)C1C(C(C)(C)C)CCN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)c2ccccn2)CCCCC1)C(C)(C)C.
What is the InChIKey of 3-tert-butyl-1-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is GVODSPPRAQKPKA-LCLUTDESSA-N. The full InChI is InChI=1S/C37H55F3N6O7S/c1-8-20-42-31(49)28(47)25(15-19-37(38,39)40)43-30(48)27-24(34(2,3)4)16-22-46(27)32(50)29(35(5,6)7)44-33(51)45-36(17-11-9-12-18-36)23-54(52,53)26-14-10-13-21-41-26/h8,10,13-14,21,24-25,27,29H,1,9,11-12,15-20,22-23H2,2-7H3,(H,42,49)(H,43,48)(H2,44,45,51)/t24?,25?,27?,29-/m1/s1.
What are the key properties of 3-tert-butyl-1-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide?
3-tert-butyl-1-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 784.94 g/mol, XLogP of 4.23, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[(2S)-3,3-dimethyl-2-[[1-(pyridin-2-ylsulfonylmethyl)cyclohexyl]carbamoylamino]butanoyl]-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70332262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).