(1S)-N-(2,6-difluorophenyl)-2-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide

C25H30F2N4O4 — CID 73295228

IUPAC(1S)-N-(2,6-difluorophenyl)-2-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCc2ccccc2[C@H]1C(=O)Nc1c(F)cccc1F)[C@@H](C)OC
InChIInChI=1S/C25H30F2N4O4/c1-14(28-3)23(32)29-20(15(2)35-4)25(34)31-13-12-16-8-5-6-9-17(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)/t14-,15+,20-,22-/m0/s1
InChIKeyQGADRPOVIYDVNE-AUKWGBGVSA-N
MW488.54 g/mol
LogP2.16
Rot. Bonds8

About (1S)-N-(2,6-difluorophenyl)-2-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide

(1S)-N-(2,6-difluorophenyl)-2-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 73295228) has the molecular formula C25H30F2N4O4 and a molecular weight of 488.54 g/mol. Its IUPAC name is (1S)-N-(2,6-difluorophenyl)-2-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-(2,6-difluorophenyl)-2-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID73295228
Molecular FormulaC25H30F2N4O4
Molecular Weight488.54 g/mol
Exact Mass488.22
IUPAC Name(1S)-N-(2,6-difluorophenyl)-2-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCc2ccccc2[C@H]1C(=O)Nc1c(F)cccc1F)[C@@H](C)OC
InChIInChI=1S/C25H30F2N4O4/c1-14(28-3)23(32)29-20(15(2)35-4)25(34)31-13-12-16-8-5-6-9-17(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)/t14-,15+,20-,22-/m0/s1
InChIKeyQGADRPOVIYDVNE-AUKWGBGVSA-N
XLogP2.16
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S)-N-(2,6-difluorophenyl)-2-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-(2,6-difluorophenyl)-2-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of (1S)-N-(2,6-difluorophenyl)-2-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 73295228) is (1S)-N-(2,6-difluorophenyl)-2-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for (1S)-N-(2,6-difluorophenyl)-2-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for (1S)-N-(2,6-difluorophenyl)-2-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCc2ccccc2[C@H]1C(=O)Nc1c(F)cccc1F)[C@@H](C)OC.
What is the InChIKey of (1S)-N-(2,6-difluorophenyl)-2-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is QGADRPOVIYDVNE-AUKWGBGVSA-N. The full InChI is InChI=1S/C25H30F2N4O4/c1-14(28-3)23(32)29-20(15(2)35-4)25(34)31-13-12-16-8-5-6-9-17(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)/t14-,15+,20-,22-/m0/s1.
What are the key properties of (1S)-N-(2,6-difluorophenyl)-2-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
(1S)-N-(2,6-difluorophenyl)-2-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 488.54 g/mol, XLogP of 2.16, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(2,6-difluorophenyl)-2-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 73295228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).