(2-amino-5-methoxy-4-methylphenyl)-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methoxy-5-methylphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate

C52H71N5O12 — CID 158680219

IUPAC(2-amino-5-methoxy-4-methylphenyl)-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methoxy-5-methylphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate
SMILESC=CCOC(=O)CC(C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)Nc2cc(C)c(OC)cc2C(=O)N2CCCC[C@H]2CO)cc1)C(C)C.COc1cc(C(=O)N2CCCC[C@H]2CO)c(N)cc1C
InChIInChI=1S/C37H49N3O9.C15H22N2O3/c1-7-16-48-34(43)20-29(23(2)3)35(44)38-25(5)32(42)18-26-11-13-27(14-12-26)22-49-37(46)39-31-17-24(4)33(47-6)19-30(31)36(45)40-15-9-8-10-28(40)21-41;1-10-7-13(16)12(8-14(10)20-2)15(19)17-6-4-3-5-11(17)9-18/h7,11-14,17,19,23,25,28-29,41H,1,8-10,15-16,18,20-22H2,2-6H3,(H,38,44)(H,39,46);7-8,11,18H,3-6,9,16H2,1-2H3/t25-,28-,29?;11-/m00/s1
InChIKeyIFAJHJYURVWLFO-GWDZGIKYSA-N
MW958.16 g/mol
LogP6.32
Rot. Bonds19

About (2-amino-5-methoxy-4-methylphenyl)-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methoxy-5-methylphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate

(2-amino-5-methoxy-4-methylphenyl)-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methoxy-5-methylphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate (PubChem CID 158680219) has the molecular formula C52H71N5O12 and a molecular weight of 958.16 g/mol. Its IUPAC name is (2-amino-5-methoxy-4-methylphenyl)-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methoxy-5-methylphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate.

Molecular Properties

Compound Name(2-amino-5-methoxy-4-methylphenyl)-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methoxy-5-methylphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate
PubChem CID158680219
Molecular FormulaC52H71N5O12
Molecular Weight958.16 g/mol
Exact Mass957.51
IUPAC Name(2-amino-5-methoxy-4-methylphenyl)-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methoxy-5-methylphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate
SMILESC=CCOC(=O)CC(C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)Nc2cc(C)c(OC)cc2C(=O)N2CCCC[C@H]2CO)cc1)C(C)C.COc1cc(C(=O)N2CCCC[C@H]2CO)c(N)cc1C
InChIInChI=1S/C37H49N3O9.C15H22N2O3/c1-7-16-48-34(43)20-29(23(2)3)35(44)38-25(5)32(42)18-26-11-13-27(14-12-26)22-49-37(46)39-31-17-24(4)33(47-6)19-30(31)36(45)40-15-9-8-10-28(40)21-41;1-10-7-13(16)12(8-14(10)20-2)15(19)17-6-4-3-5-11(17)9-18/h7,11-14,17,19,23,25,28-29,41H,1,8-10,15-16,18,20-22H2,2-6H3,(H,38,44)(H,39,46);7-8,11,18H,3-6,9,16H2,1-2H3/t25-,28-,29?;11-/m00/s1
InChIKeyIFAJHJYURVWLFO-GWDZGIKYSA-N
XLogP6.32
TPSA236.36 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500958.16
LogP ≤ 56.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2-amino-5-methoxy-4-methylphenyl)-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methoxy-5-methylphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate with MolForge

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Related Compounds

prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-5-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]propoxy]-4-methoxyphenyl]carbamate
CID 153483120
prop-2-enyl (3S)-3-[[(2S)-4-[6-[[2-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carbonyl]-4-methoxy-5-tri(propan-2-yl)silyloxyphenyl]carbamoyloxymethyl]-3-pyridinyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate
CID 157228843
prop-2-enyl (3S)-3-[[(2S)-4-[4-[[5-[5-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yloct-7-enoyl]amino]butyl]phenyl]methoxycarbonylamino]phenoxy]pentoxy]-2-(2-ethyl-4-methyl-2,3-dihydropyrrole-1-carbonyl)-4-methoxyphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yloct-7-enoyl]amino]butyl]phenyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate
CID 159703395
[4-[(3R)-3-[[(2R)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]-2-oxobutyl]phenyl]methyl N-[2-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[[4-[(3R)-3-[[(2R)-6-(2-methoxyethoxy)-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonylamino]-2-methylphenoxy]pentoxy]-4-methoxyphenyl]carbamate
CID 147614746
prop-2-enyl N-[5-hydroxy-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
CID 11002603
[4-[2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoylamino]phenyl]methyl N-[5-[[3-[[5-amino-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]phenyl]methoxy]-2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
CID 175152623
[(2S)-1-[2-amino-4-[3-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[(2S)-1-[2-amino-4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;tert-butyl N-[5-[3-[5-[[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonylamino]-4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methylphenoxy]propoxy]-2-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate;[(2S)-1-[2-[[4-[(3S)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxobutyl]phenyl]methoxycarbonylamino]-4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]propoxy]-5-methylbenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[(2S)-1-[4-[3-[4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-5-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidin-2-yl]methyl acetate;[4-[3-[4-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-nitrophenoxy]propoxy]-5-methoxy-2-nitrophenyl]-[(2S)-2-(hydroxymethyl)-4-methylidenepyrrolidin-1-yl]methanone
CID 159526892
[4-[2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoylamino]phenyl]methyl N-[5-[3-[5-carbamoyloxy-4-[2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-2-[2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
CID 175214723
methyl 4-[5-(ethoxycarbonylamino)-4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxyphenoxy]butanoate
CID 156578587
(2-amino-4,5-dimethoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107210017
(2-amino-5-methyl-4-phenylmethoxyphenyl)-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone;4-hydroxy-3-methylbenzaldehyde;[(2S)-2-(hydroxymethyl)piperidin-1-yl]-(5-methyl-2-nitro-4-phenylmethoxyphenyl)methanone;5-methyl-2-nitro-4-phenylmethoxybenzaldehyde;5-methyl-2-nitro-4-phenylmethoxybenzoic acid;3-methyl-4-phenylmethoxybenzaldehyde;prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-5-phenylmethoxyphenyl]carbamate
CID 159864507
6-[4-[(2S)-2-(aminomethyl)piperidine-1-carbonyl]-2-methoxy-5-(prop-2-enoxycarbonylamino)phenoxy]hexanoic acid
CID 145400077

Frequently Asked Questions

What is the IUPAC name of (2-amino-5-methoxy-4-methylphenyl)-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methoxy-5-methylphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate?
The IUPAC name of (2-amino-5-methoxy-4-methylphenyl)-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methoxy-5-methylphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate (CID 158680219) is (2-amino-5-methoxy-4-methylphenyl)-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methoxy-5-methylphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate.
What is the SMILES notation for (2-amino-5-methoxy-4-methylphenyl)-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methoxy-5-methylphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate?
The canonical SMILES for (2-amino-5-methoxy-4-methylphenyl)-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methoxy-5-methylphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate is C=CCOC(=O)CC(C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)Nc2cc(C)c(OC)cc2C(=O)N2CCCC[C@H]2CO)cc1)C(C)C.COc1cc(C(=O)N2CCCC[C@H]2CO)c(N)cc1C.
What is the InChIKey of (2-amino-5-methoxy-4-methylphenyl)-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methoxy-5-methylphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate?
The InChIKey is IFAJHJYURVWLFO-GWDZGIKYSA-N. The full InChI is InChI=1S/C37H49N3O9.C15H22N2O3/c1-7-16-48-34(43)20-29(23(2)3)35(44)38-25(5)32(42)18-26-11-13-27(14-12-26)22-49-37(46)39-31-17-24(4)33(47-6)19-30(31)36(45)40-15-9-8-10-28(40)21-41;1-10-7-13(16)12(8-14(10)20-2)15(19)17-6-4-3-5-11(17)9-18/h7,11-14,17,19,23,25,28-29,41H,1,8-10,15-16,18,20-22H2,2-6H3,(H,38,44)(H,39,46);7-8,11,18H,3-6,9,16H2,1-2H3/t25-,28-,29?;11-/m00/s1.
What are the key properties of (2-amino-5-methoxy-4-methylphenyl)-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methoxy-5-methylphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate?
(2-amino-5-methoxy-4-methylphenyl)-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methoxy-5-methylphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate has a molecular weight of 958.16 g/mol, XLogP of 6.32, 19 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-methoxy-4-methylphenyl)-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-4-methoxy-5-methylphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate is sourced from PubChem (CID 158680219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).