(2S)-1-[2-[(1-cyclopropyl-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-4-(propylamino)-1-(2,2,2-trifluoroethylsulfanyl)butan-2-yl]pyrrolidine-2-carboxamide

C29H46F3N5O6S — CID 143353157

IUPAC(2S)-1-[2-[(1-cyclopropyl-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-4-(propylamino)-1-(2,2,2-trifluoroethylsulfanyl)butan-2-yl]pyrrolidine-2-carboxamide
SMILESCCCNC(=O)C(=O)C(CSCC(F)(F)F)NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)NC(C(=O)C1CC1)C(C)C)C(C)(C)C
InChIInChI=1S/C29H46F3N5O6S/c1-7-12-33-25(41)22(39)18(14-44-15-29(30,31)32)34-24(40)19-9-8-13-37(19)26(42)23(28(4,5)6)36-27(43)35-20(16(2)3)21(38)17-10-11-17/h16-20,23H,7-15H2,1-6H3,(H,33,41)(H,34,40)(H2,35,36,43)/t18?,19-,20?,23?/m0/s1
InChIKeyLZOOFRQOSKJNGD-GNERAIRZSA-N
MW649.78 g/mol
LogP2.57
Rot. Bonds15

About (2S)-1-[2-[(1-cyclopropyl-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-4-(propylamino)-1-(2,2,2-trifluoroethylsulfanyl)butan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[2-[(1-cyclopropyl-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-4-(propylamino)-1-(2,2,2-trifluoroethylsulfanyl)butan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 143353157) has the molecular formula C29H46F3N5O6S and a molecular weight of 649.78 g/mol. Its IUPAC name is (2S)-1-[2-[(1-cyclopropyl-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-4-(propylamino)-1-(2,2,2-trifluoroethylsulfanyl)butan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[(1-cyclopropyl-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-4-(propylamino)-1-(2,2,2-trifluoroethylsulfanyl)butan-2-yl]pyrrolidine-2-carboxamide
PubChem CID143353157
Molecular FormulaC29H46F3N5O6S
Molecular Weight649.78 g/mol
Exact Mass649.31
IUPAC Name(2S)-1-[2-[(1-cyclopropyl-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-4-(propylamino)-1-(2,2,2-trifluoroethylsulfanyl)butan-2-yl]pyrrolidine-2-carboxamide
SMILESCCCNC(=O)C(=O)C(CSCC(F)(F)F)NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)NC(C(=O)C1CC1)C(C)C)C(C)(C)C
InChIInChI=1S/C29H46F3N5O6S/c1-7-12-33-25(41)22(39)18(14-44-15-29(30,31)32)34-24(40)19-9-8-13-37(19)26(42)23(28(4,5)6)36-27(43)35-20(16(2)3)21(38)17-10-11-17/h16-20,23H,7-15H2,1-6H3,(H,33,41)(H,34,40)(H2,35,36,43)/t18?,19-,20?,23?/m0/s1
InChIKeyLZOOFRQOSKJNGD-GNERAIRZSA-N
XLogP2.57
TPSA153.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.78
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(1-cyclopropyl-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-4-(propylamino)-1-(2,2,2-trifluoroethylsulfanyl)butan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-[(1-cyclopropyl-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-4-(propylamino)-1-(2,2,2-trifluoroethylsulfanyl)butan-2-yl]pyrrolidine-2-carboxamide (CID 143353157) is (2S)-1-[2-[(1-cyclopropyl-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-4-(propylamino)-1-(2,2,2-trifluoroethylsulfanyl)butan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[(1-cyclopropyl-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-4-(propylamino)-1-(2,2,2-trifluoroethylsulfanyl)butan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[(1-cyclopropyl-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-4-(propylamino)-1-(2,2,2-trifluoroethylsulfanyl)butan-2-yl]pyrrolidine-2-carboxamide is CCCNC(=O)C(=O)C(CSCC(F)(F)F)NC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)NC(C(=O)C1CC1)C(C)C)C(C)(C)C.
What is the InChIKey of (2S)-1-[2-[(1-cyclopropyl-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-4-(propylamino)-1-(2,2,2-trifluoroethylsulfanyl)butan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is LZOOFRQOSKJNGD-GNERAIRZSA-N. The full InChI is InChI=1S/C29H46F3N5O6S/c1-7-12-33-25(41)22(39)18(14-44-15-29(30,31)32)34-24(40)19-9-8-13-37(19)26(42)23(28(4,5)6)36-27(43)35-20(16(2)3)21(38)17-10-11-17/h16-20,23H,7-15H2,1-6H3,(H,33,41)(H,34,40)(H2,35,36,43)/t18?,19-,20?,23?/m0/s1.
What are the key properties of (2S)-1-[2-[(1-cyclopropyl-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-4-(propylamino)-1-(2,2,2-trifluoroethylsulfanyl)butan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[2-[(1-cyclopropyl-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-4-(propylamino)-1-(2,2,2-trifluoroethylsulfanyl)butan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 649.78 g/mol, XLogP of 2.57, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(1-cyclopropyl-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[3,4-dioxo-4-(propylamino)-1-(2,2,2-trifluoroethylsulfanyl)butan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143353157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).