(2S,4S)-1-[2-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane

C33H57F3N6O6 — CID 143353431

IUPAC(2S,4S)-1-[2-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane
SMILESC=CCNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1C[C@@H](C(C)C)CN1C(=O)C(NC(=O)NC(C)C(=O)N(C)C)C(C)(C)C.CC(C)C
InChIInChI=1S/C29H47F3N6O6.C4H10/c1-10-13-33-24(41)21(39)19(11-12-29(30,31)32)35-23(40)20-14-18(16(2)3)15-38(20)26(43)22(28(5,6)7)36-27(44)34-17(4)25(42)37(8)9;1-4(2)3/h10,16-20,22H,1,11-15H2,2-9H3,(H,33,41)(H,35,40)(H2,34,36,44);4H,1-3H3/t17?,18-,19?,20+,22?;/m1./s1
InChIKeyTUNCSWJABXSVNH-QQCFRETRSA-N
MW690.85 g/mol
LogP3.41
Rot. Bonds13

About (2S,4S)-1-[2-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane

(2S,4S)-1-[2-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane (PubChem CID 143353431) has the molecular formula C33H57F3N6O6 and a molecular weight of 690.85 g/mol. Its IUPAC name is (2S,4S)-1-[2-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane.

Molecular Properties

Compound Name(2S,4S)-1-[2-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane
PubChem CID143353431
Molecular FormulaC33H57F3N6O6
Molecular Weight690.85 g/mol
Exact Mass690.43
IUPAC Name(2S,4S)-1-[2-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane
SMILESC=CCNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1C[C@@H](C(C)C)CN1C(=O)C(NC(=O)NC(C)C(=O)N(C)C)C(C)(C)C.CC(C)C
InChIInChI=1S/C29H47F3N6O6.C4H10/c1-10-13-33-24(41)21(39)19(11-12-29(30,31)32)35-23(40)20-14-18(16(2)3)15-38(20)26(43)22(28(5,6)7)36-27(44)34-17(4)25(42)37(8)9;1-4(2)3/h10,16-20,22H,1,11-15H2,2-9H3,(H,33,41)(H,35,40)(H2,34,36,44);4H,1-3H3/t17?,18-,19?,20+,22?;/m1./s1
InChIKeyTUNCSWJABXSVNH-QQCFRETRSA-N
XLogP3.41
TPSA157.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.85
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,4S)-1-[2-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane?
The IUPAC name of (2S,4S)-1-[2-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane (CID 143353431) is (2S,4S)-1-[2-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane.
What is the SMILES notation for (2S,4S)-1-[2-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane?
The canonical SMILES for (2S,4S)-1-[2-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane is C=CCNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)[C@@H]1C[C@@H](C(C)C)CN1C(=O)C(NC(=O)NC(C)C(=O)N(C)C)C(C)(C)C.CC(C)C.
What is the InChIKey of (2S,4S)-1-[2-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane?
The InChIKey is TUNCSWJABXSVNH-QQCFRETRSA-N. The full InChI is InChI=1S/C29H47F3N6O6.C4H10/c1-10-13-33-24(41)21(39)19(11-12-29(30,31)32)35-23(40)20-14-18(16(2)3)15-38(20)26(43)22(28(5,6)7)36-27(44)34-17(4)25(42)37(8)9;1-4(2)3/h10,16-20,22H,1,11-15H2,2-9H3,(H,33,41)(H,35,40)(H2,34,36,44);4H,1-3H3/t17?,18-,19?,20+,22?;/m1./s1.
What are the key properties of (2S,4S)-1-[2-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane?
(2S,4S)-1-[2-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane has a molecular weight of 690.85 g/mol, XLogP of 3.41, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-4-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane is sourced from PubChem (CID 143353431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).