(1S)-1-tert-butyl-7-hydroxy-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C25H30N2O4 — CID 138694463

IUPAC(1S)-1-tert-butyl-7-hydroxy-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCC(C)(C)[C@H]1c2cc(O)ccc2CC(C(=O)N[C@@H]2CCCc3ccccc32)N1C(=O)O
InChIInChI=1S/C25H30N2O4/c1-25(2,3)22-19-14-17(28)12-11-16(19)13-21(27(22)24(30)31)23(29)26-20-10-6-8-15-7-4-5-9-18(15)20/h4-5,7,9,11-12,14,20-22,28H,6,8,10,13H2,1-3H3,(H,26,29)(H,30,31)/t20-,21?,22-/m1/s1
InChIKeyVABXMLVPLWIQOM-NHXNGRAPSA-N
MW422.53 g/mol
LogP4.58
Rot. Bonds2

About (1S)-1-tert-butyl-7-hydroxy-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

(1S)-1-tert-butyl-7-hydroxy-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 138694463) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is (1S)-1-tert-butyl-7-hydroxy-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-tert-butyl-7-hydroxy-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID138694463
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name(1S)-1-tert-butyl-7-hydroxy-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCC(C)(C)[C@H]1c2cc(O)ccc2CC(C(=O)N[C@@H]2CCCc3ccccc32)N1C(=O)O
InChIInChI=1S/C25H30N2O4/c1-25(2,3)22-19-14-17(28)12-11-16(19)13-21(27(22)24(30)31)23(29)26-20-10-6-8-15-7-4-5-9-18(15)20/h4-5,7,9,11-12,14,20-22,28H,6,8,10,13H2,1-3H3,(H,26,29)(H,30,31)/t20-,21?,22-/m1/s1
InChIKeyVABXMLVPLWIQOM-NHXNGRAPSA-N
XLogP4.58
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1S)-1-tert-butyl-7-hydroxy-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-tert-butyl-7-hydroxy-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of (1S)-1-tert-butyl-7-hydroxy-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 138694463) is (1S)-1-tert-butyl-7-hydroxy-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for (1S)-1-tert-butyl-7-hydroxy-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for (1S)-1-tert-butyl-7-hydroxy-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is CC(C)(C)[C@H]1c2cc(O)ccc2CC(C(=O)N[C@@H]2CCCc3ccccc32)N1C(=O)O.
What is the InChIKey of (1S)-1-tert-butyl-7-hydroxy-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is VABXMLVPLWIQOM-NHXNGRAPSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-25(2,3)22-19-14-17(28)12-11-16(19)13-21(27(22)24(30)31)23(29)26-20-10-6-8-15-7-4-5-9-18(15)20/h4-5,7,9,11-12,14,20-22,28H,6,8,10,13H2,1-3H3,(H,26,29)(H,30,31)/t20-,21?,22-/m1/s1.
What are the key properties of (1S)-1-tert-butyl-7-hydroxy-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
(1S)-1-tert-butyl-7-hydroxy-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 422.53 g/mol, XLogP of 4.58, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-tert-butyl-7-hydroxy-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 138694463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).