3-[[(2S)-2-[[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-ethylamino]butanoyl]amino]-6,6,6-trifluoro-N-methyl-2-oxohexanamide

C29H52F3N7O7S — CID 70319434

IUPAC3-[[(2S)-2-[[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-ethylamino]butanoyl]amino]-6,6,6-trifluoro-N-methyl-2-oxohexanamide
SMILESCC[C@@H](C(=O)NC(CCC(F)(F)F)C(=O)C(=O)NC)N(CC)C(=O)[C@@H](NC(=O)N[C@H](CN1CCN(C)S1(=O)=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C29H52F3N7O7S/c1-11-19(23(41)34-18(13-14-29(30,31)32)21(40)24(42)33-9)39(12-2)25(43)22(28(6,7)8)36-26(44)35-20(27(3,4)5)17-38-16-15-37(10)47(38,45)46/h18-20,22H,11-17H2,1-10H3,(H,33,42)(H,34,41)(H2,35,36,44)/t18?,19-,20+,22+/m0/s1
InChIKeyUUVSVELVKDBYJC-VUQHFHAFSA-N
MW699.84 g/mol
LogP1.38
Rot. Bonds14

About 3-[[(2S)-2-[[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-ethylamino]butanoyl]amino]-6,6,6-trifluoro-N-methyl-2-oxohexanamide

3-[[(2S)-2-[[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-ethylamino]butanoyl]amino]-6,6,6-trifluoro-N-methyl-2-oxohexanamide (PubChem CID 70319434) has the molecular formula C29H52F3N7O7S and a molecular weight of 699.84 g/mol. Its IUPAC name is 3-[[(2S)-2-[[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-ethylamino]butanoyl]amino]-6,6,6-trifluoro-N-methyl-2-oxohexanamide.

Molecular Properties

Compound Name3-[[(2S)-2-[[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-ethylamino]butanoyl]amino]-6,6,6-trifluoro-N-methyl-2-oxohexanamide
PubChem CID70319434
Molecular FormulaC29H52F3N7O7S
Molecular Weight699.84 g/mol
Exact Mass699.36
IUPAC Name3-[[(2S)-2-[[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-ethylamino]butanoyl]amino]-6,6,6-trifluoro-N-methyl-2-oxohexanamide
SMILESCC[C@@H](C(=O)NC(CCC(F)(F)F)C(=O)C(=O)NC)N(CC)C(=O)[C@@H](NC(=O)N[C@H](CN1CCN(C)S1(=O)=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C29H52F3N7O7S/c1-11-19(23(41)34-18(13-14-29(30,31)32)21(40)24(42)33-9)39(12-2)25(43)22(28(6,7)8)36-26(44)35-20(27(3,4)5)17-38-16-15-37(10)47(38,45)46/h18-20,22H,11-17H2,1-10H3,(H,33,42)(H,34,41)(H2,35,36,44)/t18?,19-,20+,22+/m0/s1
InChIKeyUUVSVELVKDBYJC-VUQHFHAFSA-N
XLogP1.38
TPSA177.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.84
LogP ≤ 51.38
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 3-[[(2S)-2-[[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-ethylamino]butanoyl]amino]-6,6,6-trifluoro-N-methyl-2-oxohexanamide?
The IUPAC name of 3-[[(2S)-2-[[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-ethylamino]butanoyl]amino]-6,6,6-trifluoro-N-methyl-2-oxohexanamide (CID 70319434) is 3-[[(2S)-2-[[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-ethylamino]butanoyl]amino]-6,6,6-trifluoro-N-methyl-2-oxohexanamide.
What is the SMILES notation for 3-[[(2S)-2-[[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-ethylamino]butanoyl]amino]-6,6,6-trifluoro-N-methyl-2-oxohexanamide?
The canonical SMILES for 3-[[(2S)-2-[[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-ethylamino]butanoyl]amino]-6,6,6-trifluoro-N-methyl-2-oxohexanamide is CC[C@@H](C(=O)NC(CCC(F)(F)F)C(=O)C(=O)NC)N(CC)C(=O)[C@@H](NC(=O)N[C@H](CN1CCN(C)S1(=O)=O)C(C)(C)C)C(C)(C)C.
What is the InChIKey of 3-[[(2S)-2-[[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-ethylamino]butanoyl]amino]-6,6,6-trifluoro-N-methyl-2-oxohexanamide?
The InChIKey is UUVSVELVKDBYJC-VUQHFHAFSA-N. The full InChI is InChI=1S/C29H52F3N7O7S/c1-11-19(23(41)34-18(13-14-29(30,31)32)21(40)24(42)33-9)39(12-2)25(43)22(28(6,7)8)36-26(44)35-20(27(3,4)5)17-38-16-15-37(10)47(38,45)46/h18-20,22H,11-17H2,1-10H3,(H,33,42)(H,34,41)(H2,35,36,44)/t18?,19-,20+,22+/m0/s1.
What are the key properties of 3-[[(2S)-2-[[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-ethylamino]butanoyl]amino]-6,6,6-trifluoro-N-methyl-2-oxohexanamide?
3-[[(2S)-2-[[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-ethylamino]butanoyl]amino]-6,6,6-trifluoro-N-methyl-2-oxohexanamide has a molecular weight of 699.84 g/mol, XLogP of 1.38, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-[[(2S)-2-[[(2S)-3,3-dimethyl-1-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-ethylamino]butanoyl]amino]-6,6,6-trifluoro-N-methyl-2-oxohexanamide is sourced from PubChem (CID 70319434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).