(1S)-N-(2,6-difluorophenyl)-2-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-1,3-dihydroisoindole-1-carboxamide

C25H30F2N4O3 — CID 73294732

IUPAC(1S)-N-(2,6-difluorophenyl)-2-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-1,3-dihydroisoindole-1-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C25H30F2N4O3/c1-14(2)12-20(29-23(32)15(3)28-4)25(34)31-13-16-8-5-6-9-17(16)22(31)24(33)30-21-18(26)10-7-11-19(21)27/h5-11,14-15,20,22,28H,12-13H2,1-4H3,(H,29,32)(H,30,33)/t15-,20-,22-/m0/s1
InChIKeyOHOQSMXCQQKXFR-LVWPNOBMSA-N
MW472.54 g/mol
LogP3.13
Rot. Bonds8

About (1S)-N-(2,6-difluorophenyl)-2-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-1,3-dihydroisoindole-1-carboxamide

(1S)-N-(2,6-difluorophenyl)-2-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-1,3-dihydroisoindole-1-carboxamide (PubChem CID 73294732) 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)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-1,3-dihydroisoindole-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-(2,6-difluorophenyl)-2-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-1,3-dihydroisoindole-1-carboxamide
PubChem CID73294732
Molecular FormulaC25H30F2N4O3
Molecular Weight472.54 g/mol
Exact Mass472.23
IUPAC Name(1S)-N-(2,6-difluorophenyl)-2-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-1,3-dihydroisoindole-1-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C25H30F2N4O3/c1-14(2)12-20(29-23(32)15(3)28-4)25(34)31-13-16-8-5-6-9-17(16)22(31)24(33)30-21-18(26)10-7-11-19(21)27/h5-11,14-15,20,22,28H,12-13H2,1-4H3,(H,29,32)(H,30,33)/t15-,20-,22-/m0/s1
InChIKeyOHOQSMXCQQKXFR-LVWPNOBMSA-N
XLogP3.13
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
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)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-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)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-1,3-dihydroisoindole-1-carboxamide?
The IUPAC name of (1S)-N-(2,6-difluorophenyl)-2-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-1,3-dihydroisoindole-1-carboxamide (CID 73294732) is (1S)-N-(2,6-difluorophenyl)-2-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-1,3-dihydroisoindole-1-carboxamide.
What is the SMILES notation for (1S)-N-(2,6-difluorophenyl)-2-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-1,3-dihydroisoindole-1-carboxamide?
The canonical SMILES for (1S)-N-(2,6-difluorophenyl)-2-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-1,3-dihydroisoindole-1-carboxamide is CN[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1c(F)cccc1F.
What is the InChIKey of (1S)-N-(2,6-difluorophenyl)-2-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-1,3-dihydroisoindole-1-carboxamide?
The InChIKey is OHOQSMXCQQKXFR-LVWPNOBMSA-N. The full InChI is InChI=1S/C25H30F2N4O3/c1-14(2)12-20(29-23(32)15(3)28-4)25(34)31-13-16-8-5-6-9-17(16)22(31)24(33)30-21-18(26)10-7-11-19(21)27/h5-11,14-15,20,22,28H,12-13H2,1-4H3,(H,29,32)(H,30,33)/t15-,20-,22-/m0/s1.
What are the key properties of (1S)-N-(2,6-difluorophenyl)-2-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-1,3-dihydroisoindole-1-carboxamide?
(1S)-N-(2,6-difluorophenyl)-2-[(2S)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-1,3-dihydroisoindole-1-carboxamide has a molecular weight of 472.54 g/mol, XLogP of 3.13, 8 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)-4-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-1,3-dihydroisoindole-1-carboxamide is sourced from PubChem (CID 73294732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).