tert-butyl (1R)-6,8-dimethoxy-1-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C29H38N2O8 — CID 51033042

IUPACtert-butyl (1R)-6,8-dimethoxy-1-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)[C@H](CC[C@@H]1c2c(cc(OC)cc2OC)CCN1C(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C29H38N2O8/c1-29(2,3)39-28(34)31-15-14-20-16-21(35-4)17-24(36-5)25(20)23(31)13-12-22(26(32)37-6)30-27(33)38-18-19-10-8-7-9-11-19/h7-11,16-17,22-23H,12-15,18H2,1-6H3,(H,30,33)/t22-,23+/m0/s1
InChIKeyDMVWRGNXNDMNIP-XZOQPEGZSA-N
MW542.63 g/mol
LogP4.79
Rot. Bonds9

About tert-butyl (1R)-6,8-dimethoxy-1-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (1R)-6,8-dimethoxy-1-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 51033042) has the molecular formula C29H38N2O8 and a molecular weight of 542.63 g/mol. Its IUPAC name is tert-butyl (1R)-6,8-dimethoxy-1-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R)-6,8-dimethoxy-1-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID51033042
Molecular FormulaC29H38N2O8
Molecular Weight542.63 g/mol
Exact Mass542.26
IUPAC Nametert-butyl (1R)-6,8-dimethoxy-1-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)[C@H](CC[C@@H]1c2c(cc(OC)cc2OC)CCN1C(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C29H38N2O8/c1-29(2,3)39-28(34)31-15-14-20-16-21(35-4)17-24(36-5)25(20)23(31)13-12-22(26(32)37-6)30-27(33)38-18-19-10-8-7-9-11-19/h7-11,16-17,22-23H,12-15,18H2,1-6H3,(H,30,33)/t22-,23+/m0/s1
InChIKeyDMVWRGNXNDMNIP-XZOQPEGZSA-N
XLogP4.79
TPSA112.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.63
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

5-O-tert-butyl 3-O-ethyl 4-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate
CID 175692898
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285
tert-butyl (2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 151371977
tert-butyl (2S)-2-[[1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 154944907
tert-butyl 3-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]piperidine-1-carboxylate
CID 50999089
3-hydroxy-2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 135285136
tert-butyl 1-(hydroxymethyl)-7-methoxy-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121395794
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980
1-O-tert-butyl 2-O-ethyl (2S,4R,5S)-4-benzyl-5-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]pyrrolidine-1,2-dicarboxylate
CID 10940880
5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11792241
1-O-tert-butyl 5-O-methyl (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 10594076
tert-butyl (2S)-3-bromo-2-(phenylmethoxycarbonylamino)propanoate
CID 140830788

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R)-6,8-dimethoxy-1-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (1R)-6,8-dimethoxy-1-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 51033042) is tert-butyl (1R)-6,8-dimethoxy-1-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (1R)-6,8-dimethoxy-1-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (1R)-6,8-dimethoxy-1-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is COC(=O)[C@H](CC[C@@H]1c2c(cc(OC)cc2OC)CCN1C(=O)OC(C)(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl (1R)-6,8-dimethoxy-1-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is DMVWRGNXNDMNIP-XZOQPEGZSA-N. The full InChI is InChI=1S/C29H38N2O8/c1-29(2,3)39-28(34)31-15-14-20-16-21(35-4)17-24(36-5)25(20)23(31)13-12-22(26(32)37-6)30-27(33)38-18-19-10-8-7-9-11-19/h7-11,16-17,22-23H,12-15,18H2,1-6H3,(H,30,33)/t22-,23+/m0/s1.
What are the key properties of tert-butyl (1R)-6,8-dimethoxy-1-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (1R)-6,8-dimethoxy-1-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 542.63 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R)-6,8-dimethoxy-1-[(3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 51033042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).