(1S)-N-(2,6-difluorophenyl)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide

C25H30F2N4O3 — CID 73296970

IUPAC(1S)-N-(2,6-difluorophenyl)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1c(F)cccc1F)C(C)(C)C
InChIInChI=1S/C25H30F2N4O3/c1-14(28-5)22(32)30-21(25(2,3)4)24(34)31-13-15-9-6-7-10-16(15)20(31)23(33)29-19-17(26)11-8-12-18(19)27/h6-12,14,20-21,28H,13H2,1-5H3,(H,29,33)(H,30,32)/t14-,20-,21+/m0/s1
InChIKeyYVSLGVHZPIUKJU-SZFUDVHCSA-N
MW472.54 g/mol
LogP3.13
Rot. Bonds6

About (1S)-N-(2,6-difluorophenyl)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide

(1S)-N-(2,6-difluorophenyl)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide (PubChem CID 73296970) has the molecular formula C25H30F2N4O3 and a molecular weight of 472.54 g/mol. Its IUPAC name is (1S)-N-(2,6-difluorophenyl)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-(2,6-difluorophenyl)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide
PubChem CID73296970
Molecular FormulaC25H30F2N4O3
Molecular Weight472.54 g/mol
Exact Mass472.23
IUPAC Name(1S)-N-(2,6-difluorophenyl)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1c(F)cccc1F)C(C)(C)C
InChIInChI=1S/C25H30F2N4O3/c1-14(28-5)22(32)30-21(25(2,3)4)24(34)31-13-15-9-6-7-10-16(15)20(31)23(33)29-19-17(26)11-8-12-18(19)27/h6-12,14,20-21,28H,13H2,1-5H3,(H,29,33)(H,30,32)/t14-,20-,21+/m0/s1
InChIKeyYVSLGVHZPIUKJU-SZFUDVHCSA-N
XLogP3.13
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1S)-N-(2,6-difluorophenyl)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-(2,6-difluorophenyl)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide?
The IUPAC name of (1S)-N-(2,6-difluorophenyl)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide (CID 73296970) is (1S)-N-(2,6-difluorophenyl)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide.
What is the SMILES notation for (1S)-N-(2,6-difluorophenyl)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide?
The canonical SMILES for (1S)-N-(2,6-difluorophenyl)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1c(F)cccc1F)C(C)(C)C.
What is the InChIKey of (1S)-N-(2,6-difluorophenyl)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide?
The InChIKey is YVSLGVHZPIUKJU-SZFUDVHCSA-N. The full InChI is InChI=1S/C25H30F2N4O3/c1-14(28-5)22(32)30-21(25(2,3)4)24(34)31-13-15-9-6-7-10-16(15)20(31)23(33)29-19-17(26)11-8-12-18(19)27/h6-12,14,20-21,28H,13H2,1-5H3,(H,29,33)(H,30,32)/t14-,20-,21+/m0/s1.
What are the key properties of (1S)-N-(2,6-difluorophenyl)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide?
(1S)-N-(2,6-difluorophenyl)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide has a molecular weight of 472.54 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(2,6-difluorophenyl)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,3-dihydroisoindole-1-carboxamide is sourced from PubChem (CID 73296970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).