methyl 3-[[(2S)-3-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]phenyl]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoate

C40H51Cl2N7O9 — CID 118531709

IUPACmethyl 3-[[(2S)-3-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]phenyl]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)[C@H](Cc1ccc(OCCOCCOCCN=[N+]=[N-])cc1)NC(=O)CCCCN(C(=O)OC(C)(C)C)c1ccccn1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C40H51Cl2N7O9/c1-40(2,3)58-39(53)49(35-9-5-7-15-44-35)17-8-6-10-36(50)46-34(38(52)47-33(27-37(51)54-4)29-24-30(41)26-31(42)25-29)23-28-11-13-32(14-12-28)57-22-21-56-20-19-55-18-16-45-48-43/h5,7,9,11-15,24-26,33-34H,6,8,10,16-23,27H2,1-4H3,(H,46,50)(H,47,52)/t33?,34-/m0/s1
InChIKeyDIRABHXRCJDSKQ-DNKZHYAASA-N
MW844.79 g/mol
LogP7.17
Rot. Bonds24

About methyl 3-[[(2S)-3-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]phenyl]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoate

methyl 3-[[(2S)-3-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]phenyl]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoate (PubChem CID 118531709) has the molecular formula C40H51Cl2N7O9 and a molecular weight of 844.79 g/mol. Its IUPAC name is methyl 3-[[(2S)-3-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]phenyl]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-3-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]phenyl]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoate
PubChem CID118531709
Molecular FormulaC40H51Cl2N7O9
Molecular Weight844.79 g/mol
Exact Mass843.31
IUPAC Namemethyl 3-[[(2S)-3-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]phenyl]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)[C@H](Cc1ccc(OCCOCCOCCN=[N+]=[N-])cc1)NC(=O)CCCCN(C(=O)OC(C)(C)C)c1ccccn1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C40H51Cl2N7O9/c1-40(2,3)58-39(53)49(35-9-5-7-15-44-35)17-8-6-10-36(50)46-34(38(52)47-33(27-37(51)54-4)29-24-30(41)26-31(42)25-29)23-28-11-13-32(14-12-28)57-22-21-56-20-19-55-18-16-45-48-43/h5,7,9,11-15,24-26,33-34H,6,8,10,16-23,27H2,1-4H3,(H,46,50)(H,47,52)/t33?,34-/m0/s1
InChIKeyDIRABHXRCJDSKQ-DNKZHYAASA-N
XLogP7.17
TPSA203.38 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.79
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze methyl 3-[[(2S)-3-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]phenyl]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-3-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]phenyl]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoate?
The IUPAC name of methyl 3-[[(2S)-3-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]phenyl]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoate (CID 118531709) is methyl 3-[[(2S)-3-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]phenyl]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoate.
What is the SMILES notation for methyl 3-[[(2S)-3-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]phenyl]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoate?
The canonical SMILES for methyl 3-[[(2S)-3-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]phenyl]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoate is COC(=O)CC(NC(=O)[C@H](Cc1ccc(OCCOCCOCCN=[N+]=[N-])cc1)NC(=O)CCCCN(C(=O)OC(C)(C)C)c1ccccn1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of methyl 3-[[(2S)-3-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]phenyl]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoate?
The InChIKey is DIRABHXRCJDSKQ-DNKZHYAASA-N. The full InChI is InChI=1S/C40H51Cl2N7O9/c1-40(2,3)58-39(53)49(35-9-5-7-15-44-35)17-8-6-10-36(50)46-34(38(52)47-33(27-37(51)54-4)29-24-30(41)26-31(42)25-29)23-28-11-13-32(14-12-28)57-22-21-56-20-19-55-18-16-45-48-43/h5,7,9,11-15,24-26,33-34H,6,8,10,16-23,27H2,1-4H3,(H,46,50)(H,47,52)/t33?,34-/m0/s1.
What are the key properties of methyl 3-[[(2S)-3-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]phenyl]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoate?
methyl 3-[[(2S)-3-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]phenyl]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoate has a molecular weight of 844.79 g/mol, XLogP of 7.17, 24 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-3-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]phenyl]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoate is sourced from PubChem (CID 118531709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).