(2S)-3-[4-[(2,6-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(4R,5R)-5-[(2-methoxyphenyl)methylcarbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid

C28H26Cl2N4O8 — CID 87883741

IUPAC(2S)-3-[4-[(2,6-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(4R,5R)-5-[(2-methoxyphenyl)methylcarbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid
SMILESCOc1ccccc1CNC(=O)[C@@H]1OCO[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2cc(Cl)nc(Cl)c2)cc1)C(=O)O
InChIInChI=1S/C28H26Cl2N4O8/c1-40-20-5-3-2-4-16(20)13-31-26(36)23-24(42-14-41-23)27(37)33-19(28(38)39)10-15-6-8-18(9-7-15)32-25(35)17-11-21(29)34-22(30)12-17/h2-9,11-12,19,23-24H,10,13-14H2,1H3,(H,31,36)(H,32,35)(H,33,37)(H,38,39)/t19-,23+,24+/m0/s1
InChIKeyGWLSGZZPGYGNBF-WUMKDDEVSA-N
MW617.44 g/mol
LogP2.82
Rot. Bonds11

About (2S)-3-[4-[(2,6-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(4R,5R)-5-[(2-methoxyphenyl)methylcarbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid

(2S)-3-[4-[(2,6-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(4R,5R)-5-[(2-methoxyphenyl)methylcarbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid (PubChem CID 87883741) has the molecular formula C28H26Cl2N4O8 and a molecular weight of 617.44 g/mol. Its IUPAC name is (2S)-3-[4-[(2,6-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(4R,5R)-5-[(2-methoxyphenyl)methylcarbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[(2,6-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(4R,5R)-5-[(2-methoxyphenyl)methylcarbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid
PubChem CID87883741
Molecular FormulaC28H26Cl2N4O8
Molecular Weight617.44 g/mol
Exact Mass616.11
IUPAC Name(2S)-3-[4-[(2,6-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(4R,5R)-5-[(2-methoxyphenyl)methylcarbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid
SMILESCOc1ccccc1CNC(=O)[C@@H]1OCO[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2cc(Cl)nc(Cl)c2)cc1)C(=O)O
InChIInChI=1S/C28H26Cl2N4O8/c1-40-20-5-3-2-4-16(20)13-31-26(36)23-24(42-14-41-23)27(37)33-19(28(38)39)10-15-6-8-18(9-7-15)32-25(35)17-11-21(29)34-22(30)12-17/h2-9,11-12,19,23-24H,10,13-14H2,1H3,(H,31,36)(H,32,35)(H,33,37)(H,38,39)/t19-,23+,24+/m0/s1
InChIKeyGWLSGZZPGYGNBF-WUMKDDEVSA-N
XLogP2.82
TPSA165.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.44
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-(4-benzamidophenyl)-2-[[5-[(2-chlorophenyl)carbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid
CID 11168652
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[(4R,5R)-5-(1,3-thiazol-2-ylcarbamoyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid
CID 87883767
3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[5-(phenylcarbamoyl)-1,3-dioxolane-4-carbonyl]amino]propanoic acid
CID 11295932
4,5-dichloro-1-N-[(2-methoxyphenyl)methyl]-3-N-phenylbenzene-1,3-dicarboxamide
CID 171463810
1-N-[(2-methoxyphenyl)methyl]-4-N-phenylcyclohexane-1,4-dicarboxamide
CID 109148544
(2R)-3-(4-benzamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 58794987
5-chloro-N-[(2-methoxyphenyl)methyl]furan-2-carboxamide
CID 32739421
trans-(1R,3S)-3-[[1-carboxy-2-[4-[(6-chloro-2-methoxypyridine-3-carbonyl)amino]phenyl]ethyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 91022971
benzyl N-[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18287386
3-chloro-N-[4-[(2-methoxyphenyl)methylamino]phenyl]benzamide
CID 112982654
1-N-(4-acetamidophenyl)-2-N-[(2-methoxyphenyl)methyl]cyclopropane-1,2-dicarboxamide
CID 109136494
(2S)-2-[(2-methoxyphenyl)methylcarbamoylamino]-3-phenylpropanoate
CID 6956485

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(2,6-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(4R,5R)-5-[(2-methoxyphenyl)methylcarbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[(2,6-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(4R,5R)-5-[(2-methoxyphenyl)methylcarbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid (CID 87883741) is (2S)-3-[4-[(2,6-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(4R,5R)-5-[(2-methoxyphenyl)methylcarbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[(2,6-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(4R,5R)-5-[(2-methoxyphenyl)methylcarbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[(2,6-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(4R,5R)-5-[(2-methoxyphenyl)methylcarbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid is COc1ccccc1CNC(=O)[C@@H]1OCO[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)c2cc(Cl)nc(Cl)c2)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-[(2,6-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(4R,5R)-5-[(2-methoxyphenyl)methylcarbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid?
The InChIKey is GWLSGZZPGYGNBF-WUMKDDEVSA-N. The full InChI is InChI=1S/C28H26Cl2N4O8/c1-40-20-5-3-2-4-16(20)13-31-26(36)23-24(42-14-41-23)27(37)33-19(28(38)39)10-15-6-8-18(9-7-15)32-25(35)17-11-21(29)34-22(30)12-17/h2-9,11-12,19,23-24H,10,13-14H2,1H3,(H,31,36)(H,32,35)(H,33,37)(H,38,39)/t19-,23+,24+/m0/s1.
What are the key properties of (2S)-3-[4-[(2,6-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(4R,5R)-5-[(2-methoxyphenyl)methylcarbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid?
(2S)-3-[4-[(2,6-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(4R,5R)-5-[(2-methoxyphenyl)methylcarbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid has a molecular weight of 617.44 g/mol, XLogP of 2.82, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(2,6-dichloropyridine-4-carbonyl)amino]phenyl]-2-[[(4R,5R)-5-[(2-methoxyphenyl)methylcarbamoyl]-1,3-dioxolane-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 87883741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).