3-methyl-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoic acid

C33H43N3O6 — CID 4869331

IUPAC3-methyl-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoic acid
SMILESCCC(C)C(NC(=O)C1(c2ccccc2)CCN(C(=O)C2Cc3ccccc3CN2C(=O)OC(C)(C)C)CC1)C(=O)O
InChIInChI=1S/C33H43N3O6/c1-6-22(2)27(29(38)39)34-30(40)33(25-14-8-7-9-15-25)16-18-35(19-17-33)28(37)26-20-23-12-10-11-13-24(23)21-36(26)31(41)42-32(3,4)5/h7-15,22,26-27H,6,16-21H2,1-5H3,(H,34,40)(H,38,39)
InChIKeyNBWLCAPFQGXOGJ-UHFFFAOYSA-N
MW577.72 g/mol
LogP4.52
Rot. Bonds7

About 3-methyl-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoic acid

3-methyl-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoic acid (PubChem CID 4869331) has the molecular formula C33H43N3O6 and a molecular weight of 577.72 g/mol. Its IUPAC name is 3-methyl-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoic acid
PubChem CID4869331
Molecular FormulaC33H43N3O6
Molecular Weight577.72 g/mol
Exact Mass577.32
IUPAC Name3-methyl-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoic acid
SMILESCCC(C)C(NC(=O)C1(c2ccccc2)CCN(C(=O)C2Cc3ccccc3CN2C(=O)OC(C)(C)C)CC1)C(=O)O
InChIInChI=1S/C33H43N3O6/c1-6-22(2)27(29(38)39)34-30(40)33(25-14-8-7-9-15-25)16-18-35(19-17-33)28(37)26-20-23-12-10-11-13-24(23)21-36(26)31(41)42-32(3,4)5/h7-15,22,26-27H,6,16-21H2,1-5H3,(H,34,40)(H,38,39)
InChIKeyNBWLCAPFQGXOGJ-UHFFFAOYSA-N
XLogP4.52
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.72
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoic acid?
The IUPAC name of 3-methyl-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoic acid (CID 4869331) is 3-methyl-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoic acid.
What is the SMILES notation for 3-methyl-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoic acid?
The canonical SMILES for 3-methyl-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoic acid is CCC(C)C(NC(=O)C1(c2ccccc2)CCN(C(=O)C2Cc3ccccc3CN2C(=O)OC(C)(C)C)CC1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoic acid?
The InChIKey is NBWLCAPFQGXOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O6/c1-6-22(2)27(29(38)39)34-30(40)33(25-14-8-7-9-15-25)16-18-35(19-17-33)28(37)26-20-23-12-10-11-13-24(23)21-36(26)31(41)42-32(3,4)5/h7-15,22,26-27H,6,16-21H2,1-5H3,(H,34,40)(H,38,39).
What are the key properties of 3-methyl-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoic acid?
3-methyl-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoic acid has a molecular weight of 577.72 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 4869331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).