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

C30H33Cl2N3O6 — CID 59665333

IUPACmethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethoxy]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCCc2cccc(N(C)C(=O)OC(C)(C)C)n2)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C30H33Cl2N3O6/c1-30(2,3)41-29(38)35(4)25-11-6-8-20(33-25)16-17-40-21-14-12-19(13-15-21)18-24(28(37)39-5)34-27(36)26-22(31)9-7-10-23(26)32/h6-15,24H,16-18H2,1-5H3,(H,34,36)/t24-/m0/s1
InChIKeyAGEDPDQAYFWOQQ-DEOSSOPVSA-N
MW602.52 g/mol
LogP5.90
Rot. Bonds10

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

methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethoxy]phenyl]propanoate (PubChem CID 59665333) has the molecular formula C30H33Cl2N3O6 and a molecular weight of 602.52 g/mol. Its IUPAC name is methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethoxy]phenyl]propanoate
PubChem CID59665333
Molecular FormulaC30H33Cl2N3O6
Molecular Weight602.52 g/mol
Exact Mass601.17
IUPAC Namemethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethoxy]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCCc2cccc(N(C)C(=O)OC(C)(C)C)n2)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C30H33Cl2N3O6/c1-30(2,3)41-29(38)35(4)25-11-6-8-20(33-25)16-17-40-21-14-12-19(13-15-21)18-24(28(37)39-5)34-27(36)26-22(31)9-7-10-23(26)32/h6-15,24H,16-18H2,1-5H3,(H,34,36)/t24-/m0/s1
InChIKeyAGEDPDQAYFWOQQ-DEOSSOPVSA-N
XLogP5.90
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.52
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethoxy]phenyl]propanoate?
The IUPAC name of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethoxy]phenyl]propanoate (CID 59665333) is methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethoxy]phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethoxy]phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethoxy]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(OCCc2cccc(N(C)C(=O)OC(C)(C)C)n2)cc1)NC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethoxy]phenyl]propanoate?
The InChIKey is AGEDPDQAYFWOQQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H33Cl2N3O6/c1-30(2,3)41-29(38)35(4)25-11-6-8-20(33-25)16-17-40-21-14-12-19(13-15-21)18-24(28(37)39-5)34-27(36)26-22(31)9-7-10-23(26)32/h6-15,24H,16-18H2,1-5H3,(H,34,36)/t24-/m0/s1.
What are the key properties of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethoxy]phenyl]propanoate?
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethoxy]phenyl]propanoate has a molecular weight of 602.52 g/mol, XLogP of 5.90, 10 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-[2-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-pyridinyl]ethoxy]phenyl]propanoate is sourced from PubChem (CID 59665333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).