3-[(5S)-5-amino-6-[[(2S)-4-[[5-ethoxycarbonyl-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]-4-methyl-6-oxohexoxy]-2-[[4-[[5-ethoxycarbonyl-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]methyl]-3-oxopropanoic acid

C56H67F2N9O12S2 — CID 144576599

IUPAC3-[(5S)-5-amino-6-[[(2S)-4-[[5-ethoxycarbonyl-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]-4-methyl-6-oxohexoxy]-2-[[4-[[5-ethoxycarbonyl-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]methyl]-3-oxopropanoic acid
SMILESCCOC(=O)C1=C(CN2CCO[C@H](COC(=O)[C@@H](N)C(C)CCCOC(=O)C(CC3COCCN3CC3=C(C(=O)OCC)C(c4ccc(F)cc4C)N=C(c4nccs4)N3)C(=O)O)C2)NC(c2nccs2)=NC1c1ccc(F)cc1C
InChIInChI=1S/C56H67F2N9O12S2/c1-6-75-54(71)43-41(62-48(50-60-14-21-80-50)64-46(43)38-12-10-34(57)23-32(38)4)27-66-16-20-77-37(26-66)30-79-56(73)45(59)31(3)9-8-18-78-53(70)40(52(68)69)25-36-29-74-19-17-67(36)28-42-44(55(72)76-7-2)47(39-13-11-35(58)24-33(39)5)65-49(63-42)51-61-15-22-81-51/h10-15,21-24,31,36-37,40,45-47H,6-9,16-20,25-30,59H2,1-5H3,(H,62,64)(H,63,65)(H,68,69)/t31?,36?,37-,40?,45-,46?,47?/m0/s1
InChIKeyGXSMCXUHMXOPAW-IFKOTPJOSA-N
MW1160.33 g/mol
LogP5.33
Rot. Bonds24

About 3-[(5S)-5-amino-6-[[(2S)-4-[[5-ethoxycarbonyl-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]-4-methyl-6-oxohexoxy]-2-[[4-[[5-ethoxycarbonyl-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]methyl]-3-oxopropanoic acid

3-[(5S)-5-amino-6-[[(2S)-4-[[5-ethoxycarbonyl-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]-4-methyl-6-oxohexoxy]-2-[[4-[[5-ethoxycarbonyl-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]methyl]-3-oxopropanoic acid (PubChem CID 144576599) has the molecular formula C56H67F2N9O12S2 and a molecular weight of 1160.33 g/mol. Its IUPAC name is 3-[(5S)-5-amino-6-[[(2S)-4-[[5-ethoxycarbonyl-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]-4-methyl-6-oxohexoxy]-2-[[4-[[5-ethoxycarbonyl-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]methyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(5S)-5-amino-6-[[(2S)-4-[[5-ethoxycarbonyl-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]-4-methyl-6-oxohexoxy]-2-[[4-[[5-ethoxycarbonyl-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]methyl]-3-oxopropanoic acid
PubChem CID144576599
Molecular FormulaC56H67F2N9O12S2
Molecular Weight1160.33 g/mol
Exact Mass1159.43
IUPAC Name3-[(5S)-5-amino-6-[[(2S)-4-[[5-ethoxycarbonyl-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]-4-methyl-6-oxohexoxy]-2-[[4-[[5-ethoxycarbonyl-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]methyl]-3-oxopropanoic acid
SMILESCCOC(=O)C1=C(CN2CCO[C@H](COC(=O)[C@@H](N)C(C)CCCOC(=O)C(CC3COCCN3CC3=C(C(=O)OCC)C(c4ccc(F)cc4C)N=C(c4nccs4)N3)C(=O)O)C2)NC(c2nccs2)=NC1c1ccc(F)cc1C
InChIInChI=1S/C56H67F2N9O12S2/c1-6-75-54(71)43-41(62-48(50-60-14-21-80-50)64-46(43)38-12-10-34(57)23-32(38)4)27-66-16-20-77-37(26-66)30-79-56(73)45(59)31(3)9-8-18-78-53(70)40(52(68)69)25-36-29-74-19-17-67(36)28-42-44(55(72)76-7-2)47(39-13-11-35(58)24-33(39)5)65-49(63-42)51-61-15-22-81-51/h10-15,21-24,31,36-37,40,45-47H,6-9,16-20,25-30,59H2,1-5H3,(H,62,64)(H,63,65)(H,68,69)/t31?,36?,37-,40?,45-,46?,47?/m0/s1
InChIKeyGXSMCXUHMXOPAW-IFKOTPJOSA-N
XLogP5.33
TPSA268.02 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001160.33
LogP ≤ 55.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[(5S)-5-amino-6-[[(2S)-4-[[5-ethoxycarbonyl-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]-4-methyl-6-oxohexoxy]-2-[[4-[[5-ethoxycarbonyl-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]methyl]-3-oxopropanoic acid with MolForge

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Related Compounds

2-[[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]acetic acid;2-[[4-[[4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]methoxy]acetic acid;2-[[4-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]acetic acid;2-[[4-[[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]methoxy]acetic acid
CID 167660017
5-[(2R)-4-[[(4R)-4-(2-bromo-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylpentanoic acid
CID 118409614
ethyl 6-[[(3R)-3-[[(2S)-2-aminobutanoyl]oxymethyl]morpholin-4-yl]methyl]-4-(2-bromo-4-fluorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 118107506
5-[(2R)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]-2-methylpentanoic acid
CID 118409575
2-[[4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]acetic acid
CID 138731905
ethyl 4-(4-fluoro-2-methylphenyl)-6-[[3-(methoxycarbamoyl)morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 123779684
ethyl 4-(2-bromo-4-fluorophenyl)-6-[(2-methylmorpholin-4-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 171321006
3-[(2S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]propanoic acid
CID 118409419
ethyl 4-(2-bromo-4-fluorophenyl)-6-[[2-(3-methoxy-3-oxopropyl)morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 118107621
ethyl 6-[[3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]morpholin-4-yl]methyl]-4-(2,4-dichlorophenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 163500113
4-[[4-(2,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
CID 90001115
(3S)-4-[[(4R)-4-(2,4-difluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
CID 73331545

Frequently Asked Questions

What is the IUPAC name of 3-[(5S)-5-amino-6-[[(2S)-4-[[5-ethoxycarbonyl-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]-4-methyl-6-oxohexoxy]-2-[[4-[[5-ethoxycarbonyl-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]methyl]-3-oxopropanoic acid?
The IUPAC name of 3-[(5S)-5-amino-6-[[(2S)-4-[[5-ethoxycarbonyl-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]-4-methyl-6-oxohexoxy]-2-[[4-[[5-ethoxycarbonyl-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]methyl]-3-oxopropanoic acid (CID 144576599) is 3-[(5S)-5-amino-6-[[(2S)-4-[[5-ethoxycarbonyl-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]-4-methyl-6-oxohexoxy]-2-[[4-[[5-ethoxycarbonyl-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]methyl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(5S)-5-amino-6-[[(2S)-4-[[5-ethoxycarbonyl-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]-4-methyl-6-oxohexoxy]-2-[[4-[[5-ethoxycarbonyl-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]methyl]-3-oxopropanoic acid?
The canonical SMILES for 3-[(5S)-5-amino-6-[[(2S)-4-[[5-ethoxycarbonyl-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]-4-methyl-6-oxohexoxy]-2-[[4-[[5-ethoxycarbonyl-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]methyl]-3-oxopropanoic acid is CCOC(=O)C1=C(CN2CCO[C@H](COC(=O)[C@@H](N)C(C)CCCOC(=O)C(CC3COCCN3CC3=C(C(=O)OCC)C(c4ccc(F)cc4C)N=C(c4nccs4)N3)C(=O)O)C2)NC(c2nccs2)=NC1c1ccc(F)cc1C.
What is the InChIKey of 3-[(5S)-5-amino-6-[[(2S)-4-[[5-ethoxycarbonyl-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]-4-methyl-6-oxohexoxy]-2-[[4-[[5-ethoxycarbonyl-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]methyl]-3-oxopropanoic acid?
The InChIKey is GXSMCXUHMXOPAW-IFKOTPJOSA-N. The full InChI is InChI=1S/C56H67F2N9O12S2/c1-6-75-54(71)43-41(62-48(50-60-14-21-80-50)64-46(43)38-12-10-34(57)23-32(38)4)27-66-16-20-77-37(26-66)30-79-56(73)45(59)31(3)9-8-18-78-53(70)40(52(68)69)25-36-29-74-19-17-67(36)28-42-44(55(72)76-7-2)47(39-13-11-35(58)24-33(39)5)65-49(63-42)51-61-15-22-81-51/h10-15,21-24,31,36-37,40,45-47H,6-9,16-20,25-30,59H2,1-5H3,(H,62,64)(H,63,65)(H,68,69)/t31?,36?,37-,40?,45-,46?,47?/m0/s1.
What are the key properties of 3-[(5S)-5-amino-6-[[(2S)-4-[[5-ethoxycarbonyl-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]-4-methyl-6-oxohexoxy]-2-[[4-[[5-ethoxycarbonyl-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]methyl]-3-oxopropanoic acid?
3-[(5S)-5-amino-6-[[(2S)-4-[[5-ethoxycarbonyl-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]-4-methyl-6-oxohexoxy]-2-[[4-[[5-ethoxycarbonyl-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]methyl]-3-oxopropanoic acid has a molecular weight of 1160.33 g/mol, XLogP of 5.33, 24 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S)-5-amino-6-[[(2S)-4-[[5-ethoxycarbonyl-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-2-yl]methoxy]-4-methyl-6-oxohexoxy]-2-[[4-[[5-ethoxycarbonyl-4-(4-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]morpholin-3-yl]methyl]-3-oxopropanoic acid is sourced from PubChem (CID 144576599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).