(3S)-2-[(2R)-2-(cyclopentanecarbonylamino)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-(cyclopentanecarbonylamino)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-(cyclopentanecarbonylamino)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-6-methyl-2-[(2R)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-6-methyl-2-[(2R)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-6-methyl-2-[(2S)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C189H201N9O33 — CID 158902151

IUPAC(3S)-2-[(2R)-2-(cyclopentanecarbonylamino)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-(cyclopentanecarbonylamino)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-(cyclopentanecarbonylamino)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-6-methyl-2-[(2R)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-6-methyl-2-[(2R)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-6-methyl-2-[(2S)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)[C@@H](NC(=O)C1CCCC1)c1ccccc1)C2.Cc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)[C@H](NC(=O)C1CCCC1)c1ccccc1)C2.Cc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)[C@H](OC1CCOCC1)c1ccccc1)C2.Cc1ccc2c(c1OCc1ccccc1)C[C@H](C(=O)O)N(C(=O)[C@@H](NC(=O)C1CCCC1)c1ccccc1)C2.Cc1ccc2c(c1OCc1ccccc1)C[C@H](C(=O)O)N(C(=O)[C@@H](OC1CCOCC1)c1ccccc1)C2.Cc1ccc2c(c1OCc1ccccc1)C[C@H](C(=O)O)N(C(=O)[C@H](OC1CCOCC1)c1ccccc1)C2
InChIInChI=1S/3C32H34N2O5.3C31H33NO6/c3*1-21-16-17-25-19-34(27(32(37)38)18-26(25)29(21)39-20-22-10-4-2-5-11-22)31(36)28(23-12-6-3-7-13-23)33-30(35)24-14-8-9-15-24;3*1-21-12-13-24-19-32(27(31(34)35)18-26(24)28(21)37-20-22-8-4-2-5-9-22)30(33)29(23-10-6-3-7-11-23)38-25-14-16-36-17-15-25/h3*2-7,10-13,16-17,24,27-28H,8-9,14-15,18-20H2,1H3,(H,33,35)(H,37,38);3*2-13,25,27,29H,14-20H2,1H3,(H,34,35)/t2*27-,28+;27-,28-;2*27-,29+;27-,29-/m100101/s1
InChIKeyJFOTXWOFASXBQB-UHKUJIFHSA-N
MW3126.72 g/mol
LogP29.43
Rot. Bonds48

About (3S)-2-[(2R)-2-(cyclopentanecarbonylamino)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-(cyclopentanecarbonylamino)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-(cyclopentanecarbonylamino)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-6-methyl-2-[(2R)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-6-methyl-2-[(2R)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-6-methyl-2-[(2S)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[(2R)-2-(cyclopentanecarbonylamino)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-(cyclopentanecarbonylamino)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-(cyclopentanecarbonylamino)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-6-methyl-2-[(2R)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-6-methyl-2-[(2R)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-6-methyl-2-[(2S)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 158902151) has the molecular formula C189H201N9O33 and a molecular weight of 3126.72 g/mol. Its IUPAC name is (3S)-2-[(2R)-2-(cyclopentanecarbonylamino)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-(cyclopentanecarbonylamino)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-(cyclopentanecarbonylamino)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-6-methyl-2-[(2R)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-6-methyl-2-[(2R)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-6-methyl-2-[(2S)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[(2R)-2-(cyclopentanecarbonylamino)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-(cyclopentanecarbonylamino)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-(cyclopentanecarbonylamino)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-6-methyl-2-[(2R)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-6-methyl-2-[(2R)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-6-methyl-2-[(2S)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID158902151
Molecular FormulaC189H201N9O33
Molecular Weight3126.72 g/mol
Exact Mass3124.43
IUPAC Name(3S)-2-[(2R)-2-(cyclopentanecarbonylamino)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-(cyclopentanecarbonylamino)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-(cyclopentanecarbonylamino)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-6-methyl-2-[(2R)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-6-methyl-2-[(2R)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-6-methyl-2-[(2S)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)[C@@H](NC(=O)C1CCCC1)c1ccccc1)C2.Cc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)[C@H](NC(=O)C1CCCC1)c1ccccc1)C2.Cc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)[C@H](OC1CCOCC1)c1ccccc1)C2.Cc1ccc2c(c1OCc1ccccc1)C[C@H](C(=O)O)N(C(=O)[C@@H](NC(=O)C1CCCC1)c1ccccc1)C2.Cc1ccc2c(c1OCc1ccccc1)C[C@H](C(=O)O)N(C(=O)[C@@H](OC1CCOCC1)c1ccccc1)C2.Cc1ccc2c(c1OCc1ccccc1)C[C@H](C(=O)O)N(C(=O)[C@H](OC1CCOCC1)c1ccccc1)C2
InChIInChI=1S/3C32H34N2O5.3C31H33NO6/c3*1-21-16-17-25-19-34(27(32(37)38)18-26(25)29(21)39-20-22-10-4-2-5-11-22)31(36)28(23-12-6-3-7-13-23)33-30(35)24-14-8-9-15-24;3*1-21-12-13-24-19-32(27(31(34)35)18-26(24)28(21)37-20-22-8-4-2-5-9-22)30(33)29(23-10-6-3-7-11-23)38-25-14-16-36-17-15-25/h3*2-7,10-13,16-17,24,27-28H,8-9,14-15,18-20H2,1H3,(H,33,35)(H,37,38);3*2-13,25,27,29H,14-20H2,1H3,(H,34,35)/t2*27-,28+;27-,28-;2*27-,29+;27-,29-/m100101/s1
InChIKeyJFOTXWOFASXBQB-UHKUJIFHSA-N
XLogP29.43
TPSA543.72 Ų
H-Bond Donors9
H-Bond Acceptors27
Rotatable Bonds48
Heavy Atoms231
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003126.72
LogP ≤ 529.43
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1027

Analyze (3S)-2-[(2R)-2-(cyclopentanecarbonylamino)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-(cyclopentanecarbonylamino)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-(cyclopentanecarbonylamino)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-6-methyl-2-[(2R)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-6-methyl-2-[(2R)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-6-methyl-2-[(2S)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-2-[(2R)-2-cyclohexyloxy-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 159198817
(3R)-2-[(2S)-2-cyclohexyloxy-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 159198819
(3S)-6-methyl-2-[(2S)-2-(oxetan-3-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 148574368
(3R)-6-methoxy-2-[(2R)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 146505403
(3S)-2-[(2S)-2-(3,3-difluorocyclobutyl)oxy-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 146505453
(3S)-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-hydroxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 158984380
(3R)-6-cyano-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 146505373
(3S)-6-methoxy-2-[2-(oxolan-3-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 146505605
(3S)-6-methoxy-2-[2-[(3S)-oxolan-3-yl]oxy-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 146505262
(3S)-5-[(4-chlorophenyl)methoxy]-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-5-[(4-chlorophenyl)methoxy]-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-5-[(4-chlorophenyl)methoxy]-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-5-[(4-chlorophenyl)methoxy]-2-[(2S)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 160862192
(3R)-6-methoxy-2-[(2R)-2-(oxetan-3-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 146505213
(3S)-2-[(2S)-2-(4-methoxyphenoxy)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 159519328

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2R)-2-(cyclopentanecarbonylamino)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-(cyclopentanecarbonylamino)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-(cyclopentanecarbonylamino)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-6-methyl-2-[(2R)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-6-methyl-2-[(2R)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-6-methyl-2-[(2S)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-[(2R)-2-(cyclopentanecarbonylamino)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-(cyclopentanecarbonylamino)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-(cyclopentanecarbonylamino)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-6-methyl-2-[(2R)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-6-methyl-2-[(2R)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-6-methyl-2-[(2S)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 158902151) is (3S)-2-[(2R)-2-(cyclopentanecarbonylamino)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-(cyclopentanecarbonylamino)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-(cyclopentanecarbonylamino)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-6-methyl-2-[(2R)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-6-methyl-2-[(2R)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-6-methyl-2-[(2S)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[(2R)-2-(cyclopentanecarbonylamino)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-(cyclopentanecarbonylamino)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-(cyclopentanecarbonylamino)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-6-methyl-2-[(2R)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-6-methyl-2-[(2R)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-6-methyl-2-[(2S)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-[(2R)-2-(cyclopentanecarbonylamino)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-(cyclopentanecarbonylamino)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-(cyclopentanecarbonylamino)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-6-methyl-2-[(2R)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-6-methyl-2-[(2R)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-6-methyl-2-[(2S)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is Cc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)[C@@H](NC(=O)C1CCCC1)c1ccccc1)C2.Cc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)[C@H](NC(=O)C1CCCC1)c1ccccc1)C2.Cc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)[C@H](OC1CCOCC1)c1ccccc1)C2.Cc1ccc2c(c1OCc1ccccc1)C[C@H](C(=O)O)N(C(=O)[C@@H](NC(=O)C1CCCC1)c1ccccc1)C2.Cc1ccc2c(c1OCc1ccccc1)C[C@H](C(=O)O)N(C(=O)[C@@H](OC1CCOCC1)c1ccccc1)C2.Cc1ccc2c(c1OCc1ccccc1)C[C@H](C(=O)O)N(C(=O)[C@H](OC1CCOCC1)c1ccccc1)C2.
What is the InChIKey of (3S)-2-[(2R)-2-(cyclopentanecarbonylamino)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-(cyclopentanecarbonylamino)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-(cyclopentanecarbonylamino)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-6-methyl-2-[(2R)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-6-methyl-2-[(2R)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-6-methyl-2-[(2S)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is JFOTXWOFASXBQB-UHKUJIFHSA-N. The full InChI is InChI=1S/3C32H34N2O5.3C31H33NO6/c3*1-21-16-17-25-19-34(27(32(37)38)18-26(25)29(21)39-20-22-10-4-2-5-11-22)31(36)28(23-12-6-3-7-13-23)33-30(35)24-14-8-9-15-24;3*1-21-12-13-24-19-32(27(31(34)35)18-26(24)28(21)37-20-22-8-4-2-5-9-22)30(33)29(23-10-6-3-7-11-23)38-25-14-16-36-17-15-25/h3*2-7,10-13,16-17,24,27-28H,8-9,14-15,18-20H2,1H3,(H,33,35)(H,37,38);3*2-13,25,27,29H,14-20H2,1H3,(H,34,35)/t2*27-,28+;27-,28-;2*27-,29+;27-,29-/m100101/s1.
What are the key properties of (3S)-2-[(2R)-2-(cyclopentanecarbonylamino)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-(cyclopentanecarbonylamino)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-(cyclopentanecarbonylamino)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-6-methyl-2-[(2R)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-6-methyl-2-[(2R)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-6-methyl-2-[(2S)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-[(2R)-2-(cyclopentanecarbonylamino)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-(cyclopentanecarbonylamino)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-(cyclopentanecarbonylamino)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-6-methyl-2-[(2R)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-6-methyl-2-[(2R)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-6-methyl-2-[(2S)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 3126.72 g/mol, XLogP of 29.43, 48 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2R)-2-(cyclopentanecarbonylamino)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-2-[(2S)-2-(cyclopentanecarbonylamino)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-2-[(2S)-2-(cyclopentanecarbonylamino)-2-phenylacetyl]-6-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3S)-6-methyl-2-[(2R)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-6-methyl-2-[(2R)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;(3R)-6-methyl-2-[(2S)-2-(oxan-4-yloxy)-2-phenylacetyl]-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 158902151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).