methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butoxy]phenyl]propanoate

C31H35Cl2N3O6 — CID 90903728

IUPACmethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butoxy]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1cccc(OCCCCN(C(=O)OC(C)(C)C)c2ccccn2)c1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C31H35Cl2N3O6/c1-31(2,3)42-30(39)36(26-15-5-6-16-34-26)17-7-8-18-41-22-12-9-11-21(19-22)20-25(29(38)40-4)35-28(37)27-23(32)13-10-14-24(27)33/h5-6,9-16,19,25H,7-8,17-18,20H2,1-4H3,(H,35,37)/t25-/m0/s1
InChIKeyDTHOYJZRFFPPTJ-VWLOTQADSA-N
MW616.54 g/mol
LogP6.50
Rot. Bonds12

About methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butoxy]phenyl]propanoate

methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butoxy]phenyl]propanoate (PubChem CID 90903728) 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-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butoxy]phenyl]propanoate
PubChem CID90903728
Molecular FormulaC31H35Cl2N3O6
Molecular Weight616.54 g/mol
Exact Mass615.19
IUPAC Namemethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butoxy]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1cccc(OCCCCN(C(=O)OC(C)(C)C)c2ccccn2)c1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C31H35Cl2N3O6/c1-31(2,3)42-30(39)36(26-15-5-6-16-34-26)17-7-8-18-41-22-12-9-11-21(19-22)20-25(29(38)40-4)35-28(37)27-23(32)13-10-14-24(27)33/h5-6,9-16,19,25H,7-8,17-18,20H2,1-4H3,(H,35,37)/t25-/m0/s1
InChIKeyDTHOYJZRFFPPTJ-VWLOTQADSA-N
XLogP6.50
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.54
LogP ≤ 56.50
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-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butoxy]phenyl]propanoate?
The IUPAC name of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butoxy]phenyl]propanoate (CID 90903728) is methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butoxy]phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butoxy]phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butoxy]phenyl]propanoate is COC(=O)[C@H](Cc1cccc(OCCCCN(C(=O)OC(C)(C)C)c2ccccn2)c1)NC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butoxy]phenyl]propanoate?
The InChIKey is DTHOYJZRFFPPTJ-VWLOTQADSA-N. The full InChI is InChI=1S/C31H35Cl2N3O6/c1-31(2,3)42-30(39)36(26-15-5-6-16-34-26)17-7-8-18-41-22-12-9-11-21(19-22)20-25(29(38)40-4)35-28(37)27-23(32)13-10-14-24(27)33/h5-6,9-16,19,25H,7-8,17-18,20H2,1-4H3,(H,35,37)/t25-/m0/s1.
What are the key properties of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butoxy]phenyl]propanoate?
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butoxy]phenyl]propanoate has a molecular weight of 616.54 g/mol, XLogP of 6.50, 12 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-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]butoxy]phenyl]propanoate is sourced from PubChem (CID 90903728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).