tert-butyl (3S)-3-[[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C24H35N3O4 — CID 7555180

IUPACtert-butyl (3S)-3-[[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESC[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)NC1CCCCC1
InChIInChI=1S/C24H35N3O4/c1-16(21(28)26-19-12-6-5-7-13-19)25-22(29)20-14-17-10-8-9-11-18(17)15-27(20)23(30)31-24(2,3)4/h8-11,16,19-20H,5-7,12-15H2,1-4H3,(H,25,29)(H,26,28)/t16-,20+/m1/s1
InChIKeyJSABPCRZHWHVLJ-UZLBHIALSA-N
MW429.56 g/mol
LogP3.30
Rot. Bonds4

About tert-butyl (3S)-3-[[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (3S)-3-[[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 7555180) has the molecular formula C24H35N3O4 and a molecular weight of 429.56 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID7555180
Molecular FormulaC24H35N3O4
Molecular Weight429.56 g/mol
Exact Mass429.26
IUPAC Nametert-butyl (3S)-3-[[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESC[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)NC1CCCCC1
InChIInChI=1S/C24H35N3O4/c1-16(21(28)26-19-12-6-5-7-13-19)25-22(29)20-14-17-10-8-9-11-18(17)15-27(20)23(30)31-24(2,3)4/h8-11,16,19-20H,5-7,12-15H2,1-4H3,(H,25,29)(H,26,28)/t16-,20+/m1/s1
InChIKeyJSABPCRZHWHVLJ-UZLBHIALSA-N
XLogP3.30
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 7555180) is tert-butyl (3S)-3-[[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is C[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)NC1CCCCC1.
What is the InChIKey of tert-butyl (3S)-3-[[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is JSABPCRZHWHVLJ-UZLBHIALSA-N. The full InChI is InChI=1S/C24H35N3O4/c1-16(21(28)26-19-12-6-5-7-13-19)25-22(29)20-14-17-10-8-9-11-18(17)15-27(20)23(30)31-24(2,3)4/h8-11,16,19-20H,5-7,12-15H2,1-4H3,(H,25,29)(H,26,28)/t16-,20+/m1/s1.
What are the key properties of tert-butyl (3S)-3-[[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (3S)-3-[[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 429.56 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 7555180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).