1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane

C27H45F3N6O6 — CID 143102522

IUPAC1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-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)C1CCCN1C(=O)C(NC(=O)NCC(N)=O)C(C)(C)C.CC(C)C
InChIInChI=1S/C23H35F3N6O6.C4H10/c1-5-10-28-19(36)16(34)13(8-9-23(24,25)26)30-18(35)14-7-6-11-32(14)20(37)17(22(2,3)4)31-21(38)29-12-15(27)33;1-4(2)3/h5,13-14,17H,1,6-12H2,2-4H3,(H2,27,33)(H,28,36)(H,30,35)(H2,29,31,38);4H,1-3H3
InChIKeyWCDWSZRDEOZTGD-UHFFFAOYSA-N
MW606.69 g/mol
LogP1.54
Rot. Bonds12

About 1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane

1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane (PubChem CID 143102522) has the molecular formula C27H45F3N6O6 and a molecular weight of 606.69 g/mol. Its IUPAC name is 1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane.

Molecular Properties

Compound Name1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane
PubChem CID143102522
Molecular FormulaC27H45F3N6O6
Molecular Weight606.69 g/mol
Exact Mass606.34
IUPAC Name1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-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)C1CCCN1C(=O)C(NC(=O)NCC(N)=O)C(C)(C)C.CC(C)C
InChIInChI=1S/C23H35F3N6O6.C4H10/c1-5-10-28-19(36)16(34)13(8-9-23(24,25)26)30-18(35)14-7-6-11-32(14)20(37)17(22(2,3)4)31-21(38)29-12-15(27)33;1-4(2)3/h5,13-14,17H,1,6-12H2,2-4H3,(H2,27,33)(H,28,36)(H,30,35)(H2,29,31,38);4H,1-3H3
InChIKeyWCDWSZRDEOZTGD-UHFFFAOYSA-N
XLogP1.54
TPSA179.80 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.69
LogP ≤ 51.54
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 1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane?
The IUPAC name of 1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane (CID 143102522) is 1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-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 1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane?
The canonical SMILES for 1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-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)C1CCCN1C(=O)C(NC(=O)NCC(N)=O)C(C)(C)C.CC(C)C.
What is the InChIKey of 1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane?
The InChIKey is WCDWSZRDEOZTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35F3N6O6.C4H10/c1-5-10-28-19(36)16(34)13(8-9-23(24,25)26)30-18(35)14-7-6-11-32(14)20(37)17(22(2,3)4)31-21(38)29-12-15(27)33;1-4(2)3/h5,13-14,17H,1,6-12H2,2-4H3,(H2,27,33)(H,28,36)(H,30,35)(H2,29,31,38);4H,1-3H3.
What are the key properties of 1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[6,6,6-trifluoro-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]pyrrolidine-2-carboxamide;2-methylpropane?
1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-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 606.69 g/mol, XLogP of 1.54, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-amino-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoyl]-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 143102522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).