methyl (2S)-3-amino-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate;methyl (2S)-3-[[3-hydroxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate

C55H73N11O13 — CID 158800056

IUPACmethyl (2S)-3-amino-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate;methyl (2S)-3-[[3-hydroxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](CN)NC(=O)c1c(C)nc(NCCCc2cccc(O)c2)nc1C.COC(=O)[C@H](CNC(=O)c1cc(O)cc(OCCCNC(=O)OC(C)(C)C)c1)NC(=O)c1c(C)nc(NCCCc2cccc(O)c2)nc1C
InChIInChI=1S/C35H46N6O9.C20H27N5O4/c1-21-29(22(2)40-33(39-21)36-13-8-11-23-10-7-12-25(42)16-23)31(45)41-28(32(46)48-6)20-38-30(44)24-17-26(43)19-27(18-24)49-15-9-14-37-34(47)50-35(3,4)5;1-12-17(18(27)25-16(11-21)19(28)29-3)13(2)24-20(23-12)22-9-5-7-14-6-4-8-15(26)10-14/h7,10,12,16-19,28,42-43H,8-9,11,13-15,20H2,1-6H3,(H,37,47)(H,38,44)(H,41,45)(H,36,39,40);4,6,8,10,16,26H,5,7,9,11,21H2,1-3H3,(H,25,27)(H,22,23,24)/t28-;16-/m00/s1
InChIKeyITJHFXAZGPOXKK-RRUSJZMOSA-N
MW1096.25 g/mol
LogP4.62
Rot. Bonds25

About methyl (2S)-3-amino-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate;methyl (2S)-3-[[3-hydroxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate

methyl (2S)-3-amino-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate;methyl (2S)-3-[[3-hydroxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate (PubChem CID 158800056) has the molecular formula C55H73N11O13 and a molecular weight of 1096.25 g/mol. Its IUPAC name is methyl (2S)-3-amino-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate;methyl (2S)-3-[[3-hydroxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-amino-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate;methyl (2S)-3-[[3-hydroxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate
PubChem CID158800056
Molecular FormulaC55H73N11O13
Molecular Weight1096.25 g/mol
Exact Mass1095.54
IUPAC Namemethyl (2S)-3-amino-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate;methyl (2S)-3-[[3-hydroxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](CN)NC(=O)c1c(C)nc(NCCCc2cccc(O)c2)nc1C.COC(=O)[C@H](CNC(=O)c1cc(O)cc(OCCCNC(=O)OC(C)(C)C)c1)NC(=O)c1c(C)nc(NCCCc2cccc(O)c2)nc1C
InChIInChI=1S/C35H46N6O9.C20H27N5O4/c1-21-29(22(2)40-33(39-21)36-13-8-11-23-10-7-12-25(42)16-23)31(45)41-28(32(46)48-6)20-38-30(44)24-17-26(43)19-27(18-24)49-15-9-14-37-34(47)50-35(3,4)5;1-12-17(18(27)25-16(11-21)19(28)29-3)13(2)24-20(23-12)22-9-5-7-14-6-4-8-15(26)10-14/h7,10,12,16-19,28,42-43H,8-9,11,13-15,20H2,1-6H3,(H,37,47)(H,38,44)(H,41,45)(H,36,39,40);4,6,8,10,16,26H,5,7,9,11,21H2,1-3H3,(H,25,27)(H,22,23,24)/t28-;16-/m00/s1
InChIKeyITJHFXAZGPOXKK-RRUSJZMOSA-N
XLogP4.62
TPSA349.79 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds25
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001096.25
LogP ≤ 54.62
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze methyl (2S)-3-amino-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate;methyl (2S)-3-[[3-hydroxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate with MolForge

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Related Compounds

methyl (2S)-3-[[3-hydroxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate
CID 86691304
methyl (2S)-3-amino-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate;methyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate
CID 160942271
(2S)-3-amino-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoic acid;ethyl 2-chloro-4,6-dimethylpyrimidine-5-carboxylate;ethyl 2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carboxylate;ethyl 2-[3-(3-methoxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carboxylate;2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carboxylic acid;3-(3-methoxyphenyl)propanamide;3-(3-methoxyphenyl)propan-1-amine;3-(3-methoxyphenyl)propanoic acid;methyl (2S)-3-amino-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate;methyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;methyl (2S)-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 159966232
methyl (2S)-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2,6-dimethylbenzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 131723025
methyl (2S)-2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 131723029
methyl (2S)-3-amino-2-[[2-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate;methyl (2S)-2-[[2-[(8-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
CID 159391936
methyl (2S)-3-amino-2-[[3-ethyl-5-[(3-hydroxyphenyl)methylcarbamoyl]thiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[3-ethyl-5-[(3-hydroxyphenyl)methylcarbamoyl]thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;2,2,2-trifluoroacetic acid
CID 159319847
methyl (2S)-3-[(3,5-dihydroxybenzoyl)amino]-2-[[2-[3-(3-hydroxyphenyl)propanoylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoate
CID 88897882
methyl 2-[[4,6-dimethyl-2-[3-[6-(2-methylbut-2-enoxy)-2-pyridinyl]prop-2-enylamino]pyrimidine-5-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 123664778
methyl (2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]-6-methylbenzoyl]amino]-3-[(3,5-dihydroxybenzoyl)amino]propanoate
CID 131723041
methyl N-[3-(3-hydroxyphenyl)propyl]carbamate
CID 110667269
(2S)-2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68819977

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-amino-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate;methyl (2S)-3-[[3-hydroxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-amino-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate;methyl (2S)-3-[[3-hydroxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate (CID 158800056) is methyl (2S)-3-amino-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate;methyl (2S)-3-[[3-hydroxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-amino-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate;methyl (2S)-3-[[3-hydroxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-amino-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate;methyl (2S)-3-[[3-hydroxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate is COC(=O)[C@H](CN)NC(=O)c1c(C)nc(NCCCc2cccc(O)c2)nc1C.COC(=O)[C@H](CNC(=O)c1cc(O)cc(OCCCNC(=O)OC(C)(C)C)c1)NC(=O)c1c(C)nc(NCCCc2cccc(O)c2)nc1C.
What is the InChIKey of methyl (2S)-3-amino-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate;methyl (2S)-3-[[3-hydroxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate?
The InChIKey is ITJHFXAZGPOXKK-RRUSJZMOSA-N. The full InChI is InChI=1S/C35H46N6O9.C20H27N5O4/c1-21-29(22(2)40-33(39-21)36-13-8-11-23-10-7-12-25(42)16-23)31(45)41-28(32(46)48-6)20-38-30(44)24-17-26(43)19-27(18-24)49-15-9-14-37-34(47)50-35(3,4)5;1-12-17(18(27)25-16(11-21)19(28)29-3)13(2)24-20(23-12)22-9-5-7-14-6-4-8-15(26)10-14/h7,10,12,16-19,28,42-43H,8-9,11,13-15,20H2,1-6H3,(H,37,47)(H,38,44)(H,41,45)(H,36,39,40);4,6,8,10,16,26H,5,7,9,11,21H2,1-3H3,(H,25,27)(H,22,23,24)/t28-;16-/m00/s1.
What are the key properties of methyl (2S)-3-amino-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate;methyl (2S)-3-[[3-hydroxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate?
methyl (2S)-3-amino-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate;methyl (2S)-3-[[3-hydroxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate has a molecular weight of 1096.25 g/mol, XLogP of 4.62, 25 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-amino-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate;methyl (2S)-3-[[3-hydroxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoyl]amino]-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]propanoate is sourced from PubChem (CID 158800056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).