[1-[[(1S)-2-[(1S)-6-amino-1-[(2,6-difluorophenyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid

C27H31F2N5O6 — CID 138596987

IUPAC[1-[[(1S)-2-[(1S)-6-amino-1-[(2,6-difluorophenyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
SMILESCC(C(=O)N[C@H](C(=O)N1Cc2ccc(N)cc2[C@H]1C(=O)Nc1c(F)cccc1F)C1CCOCC1)N(C)C(=O)O
InChIInChI=1S/C27H31F2N5O6/c1-14(33(2)27(38)39)24(35)31-21(15-8-10-40-11-9-15)26(37)34-13-16-6-7-17(30)12-18(16)23(34)25(36)32-22-19(28)4-3-5-20(22)29/h3-7,12,14-15,21,23H,8-11,13,30H2,1-2H3,(H,31,35)(H,32,36)(H,38,39)/t14?,21-,23-/m0/s1
InChIKeyOBLGQXGGHFDUOI-MNDPDRKFSA-N
MW559.57 g/mol
LogP2.48
Rot. Bonds7

About [1-[[(1S)-2-[(1S)-6-amino-1-[(2,6-difluorophenyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid

[1-[[(1S)-2-[(1S)-6-amino-1-[(2,6-difluorophenyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid (PubChem CID 138596987) has the molecular formula C27H31F2N5O6 and a molecular weight of 559.57 g/mol. Its IUPAC name is [1-[[(1S)-2-[(1S)-6-amino-1-[(2,6-difluorophenyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[1-[[(1S)-2-[(1S)-6-amino-1-[(2,6-difluorophenyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
PubChem CID138596987
Molecular FormulaC27H31F2N5O6
Molecular Weight559.57 g/mol
Exact Mass559.22
IUPAC Name[1-[[(1S)-2-[(1S)-6-amino-1-[(2,6-difluorophenyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
SMILESCC(C(=O)N[C@H](C(=O)N1Cc2ccc(N)cc2[C@H]1C(=O)Nc1c(F)cccc1F)C1CCOCC1)N(C)C(=O)O
InChIInChI=1S/C27H31F2N5O6/c1-14(33(2)27(38)39)24(35)31-21(15-8-10-40-11-9-15)26(37)34-13-16-6-7-17(30)12-18(16)23(34)25(36)32-22-19(28)4-3-5-20(22)29/h3-7,12,14-15,21,23H,8-11,13,30H2,1-2H3,(H,31,35)(H,32,36)(H,38,39)/t14?,21-,23-/m0/s1
InChIKeyOBLGQXGGHFDUOI-MNDPDRKFSA-N
XLogP2.48
TPSA154.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.57
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[[(1S)-2-[(1S)-6-amino-1-[(2,6-difluorophenyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?
The IUPAC name of [1-[[(1S)-2-[(1S)-6-amino-1-[(2,6-difluorophenyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid (CID 138596987) is [1-[[(1S)-2-[(1S)-6-amino-1-[(2,6-difluorophenyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid.
What is the SMILES notation for [1-[[(1S)-2-[(1S)-6-amino-1-[(2,6-difluorophenyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?
The canonical SMILES for [1-[[(1S)-2-[(1S)-6-amino-1-[(2,6-difluorophenyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid is CC(C(=O)N[C@H](C(=O)N1Cc2ccc(N)cc2[C@H]1C(=O)Nc1c(F)cccc1F)C1CCOCC1)N(C)C(=O)O.
What is the InChIKey of [1-[[(1S)-2-[(1S)-6-amino-1-[(2,6-difluorophenyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?
The InChIKey is OBLGQXGGHFDUOI-MNDPDRKFSA-N. The full InChI is InChI=1S/C27H31F2N5O6/c1-14(33(2)27(38)39)24(35)31-21(15-8-10-40-11-9-15)26(37)34-13-16-6-7-17(30)12-18(16)23(34)25(36)32-22-19(28)4-3-5-20(22)29/h3-7,12,14-15,21,23H,8-11,13,30H2,1-2H3,(H,31,35)(H,32,36)(H,38,39)/t14?,21-,23-/m0/s1.
What are the key properties of [1-[[(1S)-2-[(1S)-6-amino-1-[(2,6-difluorophenyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid?
[1-[[(1S)-2-[(1S)-6-amino-1-[(2,6-difluorophenyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid has a molecular weight of 559.57 g/mol, XLogP of 2.48, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(1S)-2-[(1S)-6-amino-1-[(2,6-difluorophenyl)carbamoyl]-1,3-dihydroisoindol-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 138596987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).