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

C30H33Cl2N3O6 — CID 59665397

IUPACmethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propoxy]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCCCN(C(=O)OC(C)(C)C)c2ccccn2)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C30H33Cl2N3O6/c1-30(2,3)41-29(38)35(25-11-5-6-16-33-25)17-8-18-40-21-14-12-20(13-15-21)19-24(28(37)39-4)34-27(36)26-22(31)9-7-10-23(26)32/h5-7,9-16,24H,8,17-19H2,1-4H3,(H,34,36)/t24-/m0/s1
InChIKeyVUWHSKRFDIZRLG-DEOSSOPVSA-N
MW602.52 g/mol
LogP6.11
Rot. Bonds11

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

methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propoxy]phenyl]propanoate (PubChem CID 59665397) 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-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propoxy]phenyl]propanoate
PubChem CID59665397
Molecular FormulaC30H33Cl2N3O6
Molecular Weight602.52 g/mol
Exact Mass601.17
IUPAC Namemethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propoxy]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCCCN(C(=O)OC(C)(C)C)c2ccccn2)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C30H33Cl2N3O6/c1-30(2,3)41-29(38)35(25-11-5-6-16-33-25)17-8-18-40-21-14-12-20(13-15-21)19-24(28(37)39-4)34-27(36)26-22(31)9-7-10-23(26)32/h5-7,9-16,24H,8,17-19H2,1-4H3,(H,34,36)/t24-/m0/s1
InChIKeyVUWHSKRFDIZRLG-DEOSSOPVSA-N
XLogP6.11
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.52
LogP ≤ 56.11
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-pyridin-2-ylamino]propoxy]phenyl]propanoate?
The IUPAC name of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propoxy]phenyl]propanoate (CID 59665397) is methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propoxy]phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propoxy]phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propoxy]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(OCCCN(C(=O)OC(C)(C)C)c2ccccn2)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-pyridin-2-ylamino]propoxy]phenyl]propanoate?
The InChIKey is VUWHSKRFDIZRLG-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H33Cl2N3O6/c1-30(2,3)41-29(38)35(25-11-5-6-16-33-25)17-8-18-40-21-14-12-20(13-15-21)19-24(28(37)39-4)34-27(36)26-22(31)9-7-10-23(26)32/h5-7,9-16,24H,8,17-19H2,1-4H3,(H,34,36)/t24-/m0/s1.
What are the key properties of methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propoxy]phenyl]propanoate?
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propoxy]phenyl]propanoate has a molecular weight of 602.52 g/mol, XLogP of 6.11, 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-pyridin-2-ylamino]propoxy]phenyl]propanoate is sourced from PubChem (CID 59665397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).