[(2S)-1,1-bis(4-chlorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate

C28H28Cl2N2O7 — CID 121463562

IUPAC[(2S)-1,1-bis(4-chlorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
SMILESCOc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@@H](C)C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1OCOC(C)=O
InChIInChI=1S/C28H28Cl2N2O7/c1-16(32-27(34)25-26(38-15-37-18(3)33)23(36-4)13-14-31-25)28(35)39-17(2)24(19-5-9-21(29)10-6-19)20-7-11-22(30)12-8-20/h5-14,16-17,24H,15H2,1-4H3,(H,32,34)/t16-,17-/m0/s1
InChIKeyVCUNPEFDXHXPJS-IRXDYDNUSA-N
MW575.45 g/mol
LogP5.18
Rot. Bonds11

About [(2S)-1,1-bis(4-chlorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate

[(2S)-1,1-bis(4-chlorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate (PubChem CID 121463562) has the molecular formula C28H28Cl2N2O7 and a molecular weight of 575.45 g/mol. Its IUPAC name is [(2S)-1,1-bis(4-chlorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Name[(2S)-1,1-bis(4-chlorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
PubChem CID121463562
Molecular FormulaC28H28Cl2N2O7
Molecular Weight575.45 g/mol
Exact Mass574.13
IUPAC Name[(2S)-1,1-bis(4-chlorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
SMILESCOc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@@H](C)C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1OCOC(C)=O
InChIInChI=1S/C28H28Cl2N2O7/c1-16(32-27(34)25-26(38-15-37-18(3)33)23(36-4)13-14-31-25)28(35)39-17(2)24(19-5-9-21(29)10-6-19)20-7-11-22(30)12-8-20/h5-14,16-17,24H,15H2,1-4H3,(H,32,34)/t16-,17-/m0/s1
InChIKeyVCUNPEFDXHXPJS-IRXDYDNUSA-N
XLogP5.18
TPSA113.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.45
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2R)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121463907
[(2S)-1,1-bis(4-fluorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121463453
[(2S)-1,1-bis(4-chloro-3-fluorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121463694
[(2S)-1,1-bis(3,4,5-trifluorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121463920
[(2S,3S)-4-methyl-3-(4-methylphenyl)pentan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 135199485
[(2S)-1,1-bis(2-methoxyphenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121463573
3-(3,5-dichloro-2-pyridinyl)butan-2-yl 2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 174231682
[(2S)-1,1-bis(4-chlorophenyl)propan-2-yl] (2S)-2-[(3-acetyloxy-4-methoxypyridine-2-carbothioyl)amino]propanoate
CID 134294284
[(2S,3R)-2-[(2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoyl]oxy-4-methylpentan-3-yl] 2-methylpropanoate
CID 121466135
[(2S)-1,1-bis(5-methoxy-2-methylphenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 137426318
[(1S,2S)-1-cyclopropyl-1-(4-fluorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 135199469
[(1S,2R)-1-phenoxy-1-phenylpropan-2-yl] (2R)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate
CID 121462250

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,1-bis(4-chlorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?
The IUPAC name of [(2S)-1,1-bis(4-chlorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate (CID 121463562) is [(2S)-1,1-bis(4-chlorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate.
What is the SMILES notation for [(2S)-1,1-bis(4-chlorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?
The canonical SMILES for [(2S)-1,1-bis(4-chlorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate is COc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@@H](C)C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c1OCOC(C)=O.
What is the InChIKey of [(2S)-1,1-bis(4-chlorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?
The InChIKey is VCUNPEFDXHXPJS-IRXDYDNUSA-N. The full InChI is InChI=1S/C28H28Cl2N2O7/c1-16(32-27(34)25-26(38-15-37-18(3)33)23(36-4)13-14-31-25)28(35)39-17(2)24(19-5-9-21(29)10-6-19)20-7-11-22(30)12-8-20/h5-14,16-17,24H,15H2,1-4H3,(H,32,34)/t16-,17-/m0/s1.
What are the key properties of [(2S)-1,1-bis(4-chlorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate?
[(2S)-1,1-bis(4-chlorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate has a molecular weight of 575.45 g/mol, XLogP of 5.18, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1,1-bis(4-chlorophenyl)propan-2-yl] (2S)-2-[[3-(acetyloxymethoxy)-4-methoxypyridine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 121463562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).