methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(5-methyl-2-pyridinyl)amino]propoxy]phenyl]propanoate

C31H35Cl2N3O6 — CID 68901748

IUPACmethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(5-methyl-2-pyridinyl)amino]propoxy]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCCCN(C(=O)OC(C)(C)C)c2ccc(C)cn2)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C31H35Cl2N3O6/c1-20-10-15-26(34-19-20)36(30(39)42-31(2,3)4)16-7-17-41-22-13-11-21(12-14-22)18-25(29(38)40-5)35-28(37)27-23(32)8-6-9-24(27)33/h6,8-15,19,25H,7,16-18H2,1-5H3,(H,35,37)/t25-/m0/s1
InChIKeyILJOESDUAIVABM-VWLOTQADSA-N
MW616.54 g/mol
LogP6.42
Rot. Bonds11

About methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(5-methyl-2-pyridinyl)amino]propoxy]phenyl]propanoate

methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(5-methyl-2-pyridinyl)amino]propoxy]phenyl]propanoate (PubChem CID 68901748) has the molecular formula C31H35Cl2N3O6 and a molecular weight of 616.54 g/mol. Its IUPAC name is methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(5-methyl-2-pyridinyl)amino]propoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(5-methyl-2-pyridinyl)amino]propoxy]phenyl]propanoate
PubChem CID68901748
Molecular FormulaC31H35Cl2N3O6
Molecular Weight616.54 g/mol
Exact Mass615.19
IUPAC Namemethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(5-methyl-2-pyridinyl)amino]propoxy]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCCCN(C(=O)OC(C)(C)C)c2ccc(C)cn2)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C31H35Cl2N3O6/c1-20-10-15-26(34-19-20)36(30(39)42-31(2,3)4)16-7-17-41-22-13-11-21(12-14-22)18-25(29(38)40-5)35-28(37)27-23(32)8-6-9-24(27)33/h6,8-15,19,25H,7,16-18H2,1-5H3,(H,35,37)/t25-/m0/s1
InChIKeyILJOESDUAIVABM-VWLOTQADSA-N
XLogP6.42
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.54
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(5-methyl-2-pyridinyl)amino]propoxy]phenyl]propanoate?
The IUPAC name of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(5-methyl-2-pyridinyl)amino]propoxy]phenyl]propanoate (CID 68901748) is methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(5-methyl-2-pyridinyl)amino]propoxy]phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(5-methyl-2-pyridinyl)amino]propoxy]phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(5-methyl-2-pyridinyl)amino]propoxy]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(OCCCN(C(=O)OC(C)(C)C)c2ccc(C)cn2)cc1)NC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(5-methyl-2-pyridinyl)amino]propoxy]phenyl]propanoate?
The InChIKey is ILJOESDUAIVABM-VWLOTQADSA-N. The full InChI is InChI=1S/C31H35Cl2N3O6/c1-20-10-15-26(34-19-20)36(30(39)42-31(2,3)4)16-7-17-41-22-13-11-21(12-14-22)18-25(29(38)40-5)35-28(37)27-23(32)8-6-9-24(27)33/h6,8-15,19,25H,7,16-18H2,1-5H3,(H,35,37)/t25-/m0/s1.
What are the key properties of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(5-methyl-2-pyridinyl)amino]propoxy]phenyl]propanoate?
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(5-methyl-2-pyridinyl)amino]propoxy]phenyl]propanoate has a molecular weight of 616.54 g/mol, XLogP of 6.42, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl-(5-methyl-2-pyridinyl)amino]propoxy]phenyl]propanoate is sourced from PubChem (CID 68901748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).