1-[2-[[2-[cyclopropylmethyl(methyl)amino]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]pyrrolidine-2-carboxamide;propane;1,1,1-trifluoropropane

C36H65F3N6O6 — CID 143101888

IUPAC1-[2-[[2-[cyclopropylmethyl(methyl)amino]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]pyrrolidine-2-carboxamide;propane;1,1,1-trifluoropropane
SMILESC=CCNC(=O)C(=O)C(CC)NC(=O)C1CCCN1C(=O)C(NC(=O)NCC(=O)N(C)CC1CC1)C(C)(C)C.CCC.CCC.CCC(F)(F)F
InChIInChI=1S/C27H44N6O6.C3H5F3.2C3H8/c1-7-13-28-24(37)21(35)18(8-2)30-23(36)19-10-9-14-33(19)25(38)22(27(3,4)5)31-26(39)29-15-20(34)32(6)16-17-11-12-17;1-2-3(4,5)6;2*1-3-2/h7,17-19,22H,1,8-16H2,2-6H3,(H,28,37)(H,30,36)(H2,29,31,39);2H2,1H3;2*3H2,1-2H3
InChIKeyVQLMZGPVZZXDRB-UHFFFAOYSA-N
MW734.95 g/mol
LogP5.12
Rot. Bonds13

About 1-[2-[[2-[cyclopropylmethyl(methyl)amino]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]pyrrolidine-2-carboxamide;propane;1,1,1-trifluoropropane

1-[2-[[2-[cyclopropylmethyl(methyl)amino]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]pyrrolidine-2-carboxamide;propane;1,1,1-trifluoropropane (PubChem CID 143101888) has the molecular formula C36H65F3N6O6 and a molecular weight of 734.95 g/mol. Its IUPAC name is 1-[2-[[2-[cyclopropylmethyl(methyl)amino]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]pyrrolidine-2-carboxamide;propane;1,1,1-trifluoropropane.

Molecular Properties

Compound Name1-[2-[[2-[cyclopropylmethyl(methyl)amino]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]pyrrolidine-2-carboxamide;propane;1,1,1-trifluoropropane
PubChem CID143101888
Molecular FormulaC36H65F3N6O6
Molecular Weight734.95 g/mol
Exact Mass734.49
IUPAC Name1-[2-[[2-[cyclopropylmethyl(methyl)amino]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]pyrrolidine-2-carboxamide;propane;1,1,1-trifluoropropane
SMILESC=CCNC(=O)C(=O)C(CC)NC(=O)C1CCCN1C(=O)C(NC(=O)NCC(=O)N(C)CC1CC1)C(C)(C)C.CCC.CCC.CCC(F)(F)F
InChIInChI=1S/C27H44N6O6.C3H5F3.2C3H8/c1-7-13-28-24(37)21(35)18(8-2)30-23(36)19-10-9-14-33(19)25(38)22(27(3,4)5)31-26(39)29-15-20(34)32(6)16-17-11-12-17;1-2-3(4,5)6;2*1-3-2/h7,17-19,22H,1,8-16H2,2-6H3,(H,28,37)(H,30,36)(H2,29,31,39);2H2,1H3;2*3H2,1-2H3
InChIKeyVQLMZGPVZZXDRB-UHFFFAOYSA-N
XLogP5.12
TPSA157.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.95
LogP ≤ 55.12
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 1-[2-[[2-[cyclopropylmethyl(methyl)amino]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]pyrrolidine-2-carboxamide;propane;1,1,1-trifluoropropane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[cyclopropylmethyl(methyl)amino]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]pyrrolidine-2-carboxamide;propane;1,1,1-trifluoropropane?
The IUPAC name of 1-[2-[[2-[cyclopropylmethyl(methyl)amino]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]pyrrolidine-2-carboxamide;propane;1,1,1-trifluoropropane (CID 143101888) is 1-[2-[[2-[cyclopropylmethyl(methyl)amino]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]pyrrolidine-2-carboxamide;propane;1,1,1-trifluoropropane.
What is the SMILES notation for 1-[2-[[2-[cyclopropylmethyl(methyl)amino]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]pyrrolidine-2-carboxamide;propane;1,1,1-trifluoropropane?
The canonical SMILES for 1-[2-[[2-[cyclopropylmethyl(methyl)amino]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]pyrrolidine-2-carboxamide;propane;1,1,1-trifluoropropane is C=CCNC(=O)C(=O)C(CC)NC(=O)C1CCCN1C(=O)C(NC(=O)NCC(=O)N(C)CC1CC1)C(C)(C)C.CCC.CCC.CCC(F)(F)F.
What is the InChIKey of 1-[2-[[2-[cyclopropylmethyl(methyl)amino]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]pyrrolidine-2-carboxamide;propane;1,1,1-trifluoropropane?
The InChIKey is VQLMZGPVZZXDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N6O6.C3H5F3.2C3H8/c1-7-13-28-24(37)21(35)18(8-2)30-23(36)19-10-9-14-33(19)25(38)22(27(3,4)5)31-26(39)29-15-20(34)32(6)16-17-11-12-17;1-2-3(4,5)6;2*1-3-2/h7,17-19,22H,1,8-16H2,2-6H3,(H,28,37)(H,30,36)(H2,29,31,39);2H2,1H3;2*3H2,1-2H3.
What are the key properties of 1-[2-[[2-[cyclopropylmethyl(methyl)amino]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]pyrrolidine-2-carboxamide;propane;1,1,1-trifluoropropane?
1-[2-[[2-[cyclopropylmethyl(methyl)amino]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]pyrrolidine-2-carboxamide;propane;1,1,1-trifluoropropane has a molecular weight of 734.95 g/mol, XLogP of 5.12, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[cyclopropylmethyl(methyl)amino]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]pyrrolidine-2-carboxamide;propane;1,1,1-trifluoropropane is sourced from PubChem (CID 143101888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).