(E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid;(2-methoxy-2-oxoethyl) (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoate;methyl 2-bromoacetate

C80H127BrN2O22 — CID 158378801

IUPAC(E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid;(2-methoxy-2-oxoethyl) (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoate;methyl 2-bromoacetate
SMILESCCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(OCCCC)cc1)C(=O)OC)[C@@](O)(CCOC)C(=O)O.CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(OCCCC)cc1)C(=O)OC)[C@@](O)(CCOC)C(=O)OCC(=O)OC.COC(=O)CBr
InChIInChI=1S/C40H63NO11.C37H59NO9.C3H5BrO2/c1-6-8-10-13-16-19-32(42)20-17-14-11-12-15-18-21-34(40(47,26-28-48-3)39(46)52-30-36(43)49-4)37(44)41-35(38(45)50-5)29-31-22-24-33(25-23-31)51-27-9-7-2;1-5-7-9-12-15-18-30(39)19-16-13-10-11-14-17-20-32(37(44,36(42)43)25-27-45-3)34(40)38-33(35(41)46-4)28-29-21-23-31(24-22-29)47-26-8-6-2;1-6-3(5)2-4/h18,21-25,34-35,47H,6-17,19-20,26-30H2,1-5H3,(H,41,44);17,20-24,32-33,44H,5-16,18-19,25-28H2,1-4H3,(H,38,40)(H,42,43);2H2,1H3/b21-18+;20-17+;/t34-,35+,40+;32-,33+,37+;/m11./s1
InChIKeyGVNMPCNWOHWQTA-IFRLVSHMSA-N
MW1548.79 g/mol
LogP12.91
Rot. Bonds59

About (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid;(2-methoxy-2-oxoethyl) (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoate;methyl 2-bromoacetate

(E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid;(2-methoxy-2-oxoethyl) (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoate;methyl 2-bromoacetate (PubChem CID 158378801) has the molecular formula C80H127BrN2O22 and a molecular weight of 1548.79 g/mol. Its IUPAC name is (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid;(2-methoxy-2-oxoethyl) (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoate;methyl 2-bromoacetate.

Molecular Properties

Compound Name(E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid;(2-methoxy-2-oxoethyl) (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoate;methyl 2-bromoacetate
PubChem CID158378801
Molecular FormulaC80H127BrN2O22
Molecular Weight1548.79 g/mol
Exact Mass1546.81
IUPAC Name(E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid;(2-methoxy-2-oxoethyl) (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoate;methyl 2-bromoacetate
SMILESCCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(OCCCC)cc1)C(=O)OC)[C@@](O)(CCOC)C(=O)O.CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(OCCCC)cc1)C(=O)OC)[C@@](O)(CCOC)C(=O)OCC(=O)OC.COC(=O)CBr
InChIInChI=1S/C40H63NO11.C37H59NO9.C3H5BrO2/c1-6-8-10-13-16-19-32(42)20-17-14-11-12-15-18-21-34(40(47,26-28-48-3)39(46)52-30-36(43)49-4)37(44)41-35(38(45)50-5)29-31-22-24-33(25-23-31)51-27-9-7-2;1-5-7-9-12-15-18-30(39)19-16-13-10-11-14-17-20-32(37(44,36(42)43)25-27-45-3)34(40)38-33(35(41)46-4)28-29-21-23-31(24-22-29)47-26-8-6-2;1-6-3(5)2-4/h18,21-25,34-35,47H,6-17,19-20,26-30H2,1-5H3,(H,41,44);17,20-24,32-33,44H,5-16,18-19,25-28H2,1-4H3,(H,38,40)(H,42,43);2H2,1H3/b21-18+;20-17+;/t34-,35+,40+;32-,33+,37+;/m11./s1
InChIKeyGVNMPCNWOHWQTA-IFRLVSHMSA-N
XLogP12.91
TPSA338.52 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds59
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001548.79
LogP ≤ 512.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid;(2-methoxy-2-oxoethyl) (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoate;methyl 2-bromoacetate with MolForge

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Related Compounds

(E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-fluoroethyl)-2-hydroxy-12-oxononadec-4-enoic acid
CID 90060215
(E,2S,3S)-3-[[(1S)-1-carboxy-2-[4-(3-fluoropropoxy)phenyl]ethyl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid
CID 90060231
(E,2S,3S)-3-[[(2S)-1-[4-(3-fluoropropoxy)phenyl]-3-oxopentan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid
CID 162228841
(2S,3S)-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid
CID 123954516
(E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(4-methoxy-4-oxobutyl)-12-oxononadec-4-enoic acid
CID 118260156
(E)-2-hydroxy-3-[[1-methoxy-3-[4-(3-methylbut-2-enoxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxy-2-oxoethyl)-12-oxononadec-4-enoic acid
CID 21158396
(2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-(3-methoxypropylamino)-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid
CID 154301770
tert-butyl (2S,3S)-2-(2-amino-2-oxoethyl)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxononadec-4-enoate
CID 123518275
(E)-2-hydroxy-3-[[3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-methoxy-2-oxoethyl)-12-oxononadec-4-enoic acid
CID 10817650
(E,2S,3S)-3-[[(2S)-1-amino-3-[4-(3-fluoropropoxy)phenyl]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-12-oxo-2-propylnonadec-4-enoic acid
CID 90060232
(E,2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-11-heptylsulfanyl-2-hydroxy-2-(2-methoxyethyl)undec-4-enoic acid
CID 118157598
(2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-2-(2,2-difluoroethyl)-2-hydroxy-12-oxononadec-4-enoic acid
CID 154334407

Frequently Asked Questions

What is the IUPAC name of (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid;(2-methoxy-2-oxoethyl) (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoate;methyl 2-bromoacetate?
The IUPAC name of (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid;(2-methoxy-2-oxoethyl) (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoate;methyl 2-bromoacetate (CID 158378801) is (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid;(2-methoxy-2-oxoethyl) (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoate;methyl 2-bromoacetate.
What is the SMILES notation for (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid;(2-methoxy-2-oxoethyl) (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoate;methyl 2-bromoacetate?
The canonical SMILES for (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid;(2-methoxy-2-oxoethyl) (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoate;methyl 2-bromoacetate is CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(OCCCC)cc1)C(=O)OC)[C@@](O)(CCOC)C(=O)O.CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](Cc1ccc(OCCCC)cc1)C(=O)OC)[C@@](O)(CCOC)C(=O)OCC(=O)OC.COC(=O)CBr.
What is the InChIKey of (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid;(2-methoxy-2-oxoethyl) (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoate;methyl 2-bromoacetate?
The InChIKey is GVNMPCNWOHWQTA-IFRLVSHMSA-N. The full InChI is InChI=1S/C40H63NO11.C37H59NO9.C3H5BrO2/c1-6-8-10-13-16-19-32(42)20-17-14-11-12-15-18-21-34(40(47,26-28-48-3)39(46)52-30-36(43)49-4)37(44)41-35(38(45)50-5)29-31-22-24-33(25-23-31)51-27-9-7-2;1-5-7-9-12-15-18-30(39)19-16-13-10-11-14-17-20-32(37(44,36(42)43)25-27-45-3)34(40)38-33(35(41)46-4)28-29-21-23-31(24-22-29)47-26-8-6-2;1-6-3(5)2-4/h18,21-25,34-35,47H,6-17,19-20,26-30H2,1-5H3,(H,41,44);17,20-24,32-33,44H,5-16,18-19,25-28H2,1-4H3,(H,38,40)(H,42,43);2H2,1H3/b21-18+;20-17+;/t34-,35+,40+;32-,33+,37+;/m11./s1.
What are the key properties of (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid;(2-methoxy-2-oxoethyl) (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoate;methyl 2-bromoacetate?
(E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid;(2-methoxy-2-oxoethyl) (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoate;methyl 2-bromoacetate has a molecular weight of 1548.79 g/mol, XLogP of 12.91, 59 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid;(2-methoxy-2-oxoethyl) (E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoate;methyl 2-bromoacetate is sourced from PubChem (CID 158378801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).