(2S)-1-[3,3-dimethyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]butanoyl]-4-ethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane;propane

C35H63F3N6O6 — CID 143315587

IUPAC(2S)-1-[3,3-dimethyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]butanoyl]-4-ethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane;propane
SMILESC=CCNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1CC(CC)CN1C(=O)C(NC(=O)NCC(=O)NC(C)C)C(C)(C)C.CC(C)C.CCC
InChIInChI=1S/C28H45F3N6O6.C4H10.C3H8/c1-8-12-32-24(41)21(39)18(10-11-28(29,30)31)35-23(40)19-13-17(9-2)15-37(19)25(42)22(27(5,6)7)36-26(43)33-14-20(38)34-16(3)4;1-4(2)3;1-3-2/h8,16-19,22H,1,9-15H2,2-7H3,(H,32,41)(H,34,38)(H,35,40)(H2,33,36,43);4H,1-3H3;3H2,1-2H3/t17?,18?,19-,22?;;/m0../s1
InChIKeyQYSIGXDXKGXKJB-FITQCFBQSA-N
MW720.92 g/mol
LogP4.63
Rot. Bonds14

About (2S)-1-[3,3-dimethyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]butanoyl]-4-ethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane;propane

(2S)-1-[3,3-dimethyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]butanoyl]-4-ethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane;propane (PubChem CID 143315587) has the molecular formula C35H63F3N6O6 and a molecular weight of 720.92 g/mol. Its IUPAC name is (2S)-1-[3,3-dimethyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]butanoyl]-4-ethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane;propane.

Molecular Properties

Compound Name(2S)-1-[3,3-dimethyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]butanoyl]-4-ethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane;propane
PubChem CID143315587
Molecular FormulaC35H63F3N6O6
Molecular Weight720.92 g/mol
Exact Mass720.48
IUPAC Name(2S)-1-[3,3-dimethyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]butanoyl]-4-ethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane;propane
SMILESC=CCNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1CC(CC)CN1C(=O)C(NC(=O)NCC(=O)NC(C)C)C(C)(C)C.CC(C)C.CCC
InChIInChI=1S/C28H45F3N6O6.C4H10.C3H8/c1-8-12-32-24(41)21(39)18(10-11-28(29,30)31)35-23(40)19-13-17(9-2)15-37(19)25(42)22(27(5,6)7)36-26(43)33-14-20(38)34-16(3)4;1-4(2)3;1-3-2/h8,16-19,22H,1,9-15H2,2-7H3,(H,32,41)(H,34,38)(H,35,40)(H2,33,36,43);4H,1-3H3;3H2,1-2H3/t17?,18?,19-,22?;;/m0../s1
InChIKeyQYSIGXDXKGXKJB-FITQCFBQSA-N
XLogP4.63
TPSA165.81 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500720.92
LogP ≤ 54.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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)-1-[3,3-dimethyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]butanoyl]-4-ethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane;propane?
The IUPAC name of (2S)-1-[3,3-dimethyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]butanoyl]-4-ethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane;propane (CID 143315587) is (2S)-1-[3,3-dimethyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]butanoyl]-4-ethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane;propane.
What is the SMILES notation for (2S)-1-[3,3-dimethyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]butanoyl]-4-ethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane;propane?
The canonical SMILES for (2S)-1-[3,3-dimethyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]butanoyl]-4-ethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane;propane is C=CCNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1CC(CC)CN1C(=O)C(NC(=O)NCC(=O)NC(C)C)C(C)(C)C.CC(C)C.CCC.
What is the InChIKey of (2S)-1-[3,3-dimethyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]butanoyl]-4-ethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane;propane?
The InChIKey is QYSIGXDXKGXKJB-FITQCFBQSA-N. The full InChI is InChI=1S/C28H45F3N6O6.C4H10.C3H8/c1-8-12-32-24(41)21(39)18(10-11-28(29,30)31)35-23(40)19-13-17(9-2)15-37(19)25(42)22(27(5,6)7)36-26(43)33-14-20(38)34-16(3)4;1-4(2)3;1-3-2/h8,16-19,22H,1,9-15H2,2-7H3,(H,32,41)(H,34,38)(H,35,40)(H2,33,36,43);4H,1-3H3;3H2,1-2H3/t17?,18?,19-,22?;;/m0../s1.
What are the key properties of (2S)-1-[3,3-dimethyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]butanoyl]-4-ethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane;propane?
(2S)-1-[3,3-dimethyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]butanoyl]-4-ethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane;propane has a molecular weight of 720.92 g/mol, XLogP of 4.63, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3,3-dimethyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]butanoyl]-4-ethyl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane;propane is sourced from PubChem (CID 143315587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).