tert-butyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[6-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethoxy]-3-pyridinyl]propanoate

C32H38Cl2N4O6 — CID 59665280

IUPACtert-butyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[6-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethoxy]-3-pyridinyl]propanoate
SMILESCN(C(=O)OC(C)(C)C)c1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)OC(C)(C)C)cn2)n1
InChIInChI=1S/C32H38Cl2N4O6/c1-31(2,3)43-29(40)24(37-28(39)27-22(33)11-9-12-23(27)34)18-20-14-15-26(35-19-20)42-17-16-21-10-8-13-25(36-21)38(7)30(41)44-32(4,5)6/h8-15,19,24H,16-18H2,1-7H3,(H,37,39)/t24-/m0/s1
InChIKeyWDDBGUSBHPZYDF-DEOSSOPVSA-N
MW645.58 g/mol
LogP6.46
Rot. Bonds10

About tert-butyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[6-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethoxy]-3-pyridinyl]propanoate

tert-butyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[6-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethoxy]-3-pyridinyl]propanoate (PubChem CID 59665280) has the molecular formula C32H38Cl2N4O6 and a molecular weight of 645.58 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[6-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethoxy]-3-pyridinyl]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[6-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethoxy]-3-pyridinyl]propanoate
PubChem CID59665280
Molecular FormulaC32H38Cl2N4O6
Molecular Weight645.58 g/mol
Exact Mass644.22
IUPAC Nametert-butyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[6-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethoxy]-3-pyridinyl]propanoate
SMILESCN(C(=O)OC(C)(C)C)c1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)OC(C)(C)C)cn2)n1
InChIInChI=1S/C32H38Cl2N4O6/c1-31(2,3)43-29(40)24(37-28(39)27-22(33)11-9-12-23(27)34)18-20-14-15-26(35-19-20)42-17-16-21-10-8-13-25(36-21)38(7)30(41)44-32(4,5)6/h8-15,19,24H,16-18H2,1-7H3,(H,37,39)/t24-/m0/s1
InChIKeyWDDBGUSBHPZYDF-DEOSSOPVSA-N
XLogP6.46
TPSA119.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.58
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[6-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethoxy]-3-pyridinyl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[6-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethoxy]-3-pyridinyl]propanoate?
The IUPAC name of tert-butyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[6-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethoxy]-3-pyridinyl]propanoate (CID 59665280) is tert-butyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[6-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethoxy]-3-pyridinyl]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[6-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethoxy]-3-pyridinyl]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[6-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethoxy]-3-pyridinyl]propanoate is CN(C(=O)OC(C)(C)C)c1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)OC(C)(C)C)cn2)n1.
What is the InChIKey of tert-butyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[6-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethoxy]-3-pyridinyl]propanoate?
The InChIKey is WDDBGUSBHPZYDF-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H38Cl2N4O6/c1-31(2,3)43-29(40)24(37-28(39)27-22(33)11-9-12-23(27)34)18-20-14-15-26(35-19-20)42-17-16-21-10-8-13-25(36-21)38(7)30(41)44-32(4,5)6/h8-15,19,24H,16-18H2,1-7H3,(H,37,39)/t24-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[6-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethoxy]-3-pyridinyl]propanoate?
tert-butyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[6-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethoxy]-3-pyridinyl]propanoate has a molecular weight of 645.58 g/mol, XLogP of 6.46, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[6-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethoxy]-3-pyridinyl]propanoate is sourced from PubChem (CID 59665280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).