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

C34H57F3N6O6 — CID 143360556

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

(4S)-1-[3,3-dimethyl-2-[(2-oxo-2-pyrrolidin-1-ylethyl)carbamoylamino]butanoyl]-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 143360556) has the molecular formula C34H57F3N6O6 and a molecular weight of 702.86 g/mol. Its IUPAC name is (4S)-1-[3,3-dimethyl-2-[(2-oxo-2-pyrrolidin-1-ylethyl)carbamoylamino]butanoyl]-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: (4S)-1-[3,3-dimethyl-2-[(2-oxo-2-pyrrolidin-1-ylethyl)carbamoylamino]butanoyl]-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: 143360556
• Molecular Formula: C34H57F3N6O6
• Molecular Weight: 702.86 g/mol
• Exact Mass: 702.43
• IUPAC Name: (4S)-1-[3,3-dimethyl-2-[(2-oxo-2-pyrrolidin-1-ylethyl)carbamoylamino]butanoyl]-4-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane
• SMILES: C=CCNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)C1C[C@@H](C(C)C)CN1C(=O)C(NC(=O)NCC(=O)N1CCCC1)C(C)(C)C.CC(C)C
• InChI: InChI=1S/C30H47F3N6O6.C4H10/c1-7-12-34-26(43)23(41)20(10-11-30(31,32)33)36-25(42)21-15-19(18(2)3)17-39(21)27(44)24(29(4,5)6)37-28(45)35-16-22(40)38-13-8-9-14-38;1-4(2)3/h7,18-21,24H,1,8-17H2,2-6H3,(H,34,43)(H,36,42)(H2,35,37,45);4H,1-3H3/t19-,20?,21?,24?;/m1./s1
• InChIKey: YLNNWPYFUOCWIW-XROUCKLWSA-N
• XLogP: 3.56
• TPSA: 157.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.86
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[3,3-dimethyl-2-[(2-oxo-2-pyrrolidin-1-ylethyl)carbamoylamino]butanoyl]-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 (4S)-1-[3,3-dimethyl-2-[(2-oxo-2-pyrrolidin-1-ylethyl)carbamoylamino]butanoyl]-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 143360556) is (4S)-1-[3,3-dimethyl-2-[(2-oxo-2-pyrrolidin-1-ylethyl)carbamoylamino]butanoyl]-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 (4S)-1-[3,3-dimethyl-2-[(2-oxo-2-pyrrolidin-1-ylethyl)carbamoylamino]butanoyl]-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 (4S)-1-[3,3-dimethyl-2-[(2-oxo-2-pyrrolidin-1-ylethyl)carbamoylamino]butanoyl]-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)C1C[C@@H](C(C)C)CN1C(=O)C(NC(=O)NCC(=O)N1CCCC1)C(C)(C)C.CC(C)C.

What is the InChIKey of (4S)-1-[3,3-dimethyl-2-[(2-oxo-2-pyrrolidin-1-ylethyl)carbamoylamino]butanoyl]-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 YLNNWPYFUOCWIW-XROUCKLWSA-N. The full InChI is InChI=1S/C30H47F3N6O6.C4H10/c1-7-12-34-26(43)23(41)20(10-11-30(31,32)33)36-25(42)21-15-19(18(2)3)17-39(21)27(44)24(29(4,5)6)37-28(45)35-16-22(40)38-13-8-9-14-38;1-4(2)3/h7,18-21,24H,1,8-17H2,2-6H3,(H,34,43)(H,36,42)(H2,35,37,45);4H,1-3H3/t19-,20?,21?,24?;/m1./s1.

What are the key properties of (4S)-1-[3,3-dimethyl-2-[(2-oxo-2-pyrrolidin-1-ylethyl)carbamoylamino]butanoyl]-4-propan-2-yl-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane?

(4S)-1-[3,3-dimethyl-2-[(2-oxo-2-pyrrolidin-1-ylethyl)carbamoylamino]butanoyl]-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 702.86 g/mol, XLogP of 3.56, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1-[3,3-dimethyl-2-[(2-oxo-2-pyrrolidin-1-ylethyl)carbamoylamino]butanoyl]-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 143360556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).