tert-butyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]propyl]thiophen-2-yl]propanoate

C32H39Cl2N3O5S — CID 68900258

IUPACtert-butyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]propyl]thiophen-2-yl]propanoate
SMILESCN(C(=O)OC(C)(C)C)c1cccc(CCCc2csc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C32H39Cl2N3O5S/c1-31(2,3)41-29(39)25(36-28(38)27-23(33)14-10-15-24(27)34)18-22-17-20(19-43-22)11-8-12-21-13-9-16-26(35-21)37(7)30(40)42-32(4,5)6/h9-10,13-17,19,25H,8,11-12,18H2,1-7H3,(H,36,38)/t25-/m0/s1
InChIKeyCNWIGGAGUOSAPH-VWLOTQADSA-N
MW648.65 g/mol
LogP7.68
Rot. Bonds10

About tert-butyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]propyl]thiophen-2-yl]propanoate

tert-butyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]propyl]thiophen-2-yl]propanoate (PubChem CID 68900258) has the molecular formula C32H39Cl2N3O5S and a molecular weight of 648.65 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]propyl]thiophen-2-yl]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]propyl]thiophen-2-yl]propanoate
PubChem CID68900258
Molecular FormulaC32H39Cl2N3O5S
Molecular Weight648.65 g/mol
Exact Mass647.20
IUPAC Nametert-butyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]propyl]thiophen-2-yl]propanoate
SMILESCN(C(=O)OC(C)(C)C)c1cccc(CCCc2csc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C32H39Cl2N3O5S/c1-31(2,3)41-29(39)25(36-28(38)27-23(33)14-10-15-24(27)34)18-22-17-20(19-43-22)11-8-12-21-13-9-16-26(35-21)37(7)30(40)42-32(4,5)6/h9-10,13-17,19,25H,8,11-12,18H2,1-7H3,(H,36,38)/t25-/m0/s1
InChIKeyCNWIGGAGUOSAPH-VWLOTQADSA-N
XLogP7.68
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.65
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]propyl]thiophen-2-yl]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-[4-[3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]propyl]thiophen-2-yl]propanoate?
The IUPAC name of tert-butyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]propyl]thiophen-2-yl]propanoate (CID 68900258) is tert-butyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]propyl]thiophen-2-yl]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]propyl]thiophen-2-yl]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]propyl]thiophen-2-yl]propanoate is CN(C(=O)OC(C)(C)C)c1cccc(CCCc2csc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)OC(C)(C)C)c2)n1.
What is the InChIKey of tert-butyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]propyl]thiophen-2-yl]propanoate?
The InChIKey is CNWIGGAGUOSAPH-VWLOTQADSA-N. The full InChI is InChI=1S/C32H39Cl2N3O5S/c1-31(2,3)41-29(39)25(36-28(38)27-23(33)14-10-15-24(27)34)18-22-17-20(19-43-22)11-8-12-21-13-9-16-26(35-21)37(7)30(40)42-32(4,5)6/h9-10,13-17,19,25H,8,11-12,18H2,1-7H3,(H,36,38)/t25-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]propyl]thiophen-2-yl]propanoate?
tert-butyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]propyl]thiophen-2-yl]propanoate has a molecular weight of 648.65 g/mol, XLogP of 7.68, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]propyl]thiophen-2-yl]propanoate is sourced from PubChem (CID 68900258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).