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

C40H53Cl2N5O9 — CID 118531711

About methyl 3-[[(2S)-3-[4-[2-[2-(2-aminoethoxy)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-aminoethoxy)ethoxy]ethoxy]phenyl]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoate (PubChem CID 118531711) has the molecular formula C40H53Cl2N5O9 and a molecular weight of 818.80 g/mol. Its IUPAC name is methyl 3-[[(2S)-3-[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoate.

Molecular Properties

• Compound Name: methyl 3-[[(2S)-3-[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoate
• PubChem CID: 118531711
• Molecular Formula: C40H53Cl2N5O9
• Molecular Weight: 818.80 g/mol
• Exact Mass: 817.32
• IUPAC Name: methyl 3-[[(2S)-3-[4-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]phenyl]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoate
• SMILES: COC(=O)CC(NC(=O)[C@H](Cc1ccc(OCCOCCOCCN)cc1)NC(=O)CCCCN(C(=O)OC(C)(C)C)c1ccccn1)c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C40H53Cl2N5O9/c1-40(2,3)56-39(51)47(35-9-5-7-16-44-35)17-8-6-10-36(48)45-34(23-28-11-13-32(14-12-28)55-22-21-54-20-19-53-18-15-43)38(50)46-33(27-37(49)52-4)29-24-30(41)26-31(42)25-29/h5,7,9,11-14,16,24-26,33-34H,6,8,10,15,17-23,27,43H2,1-4H3,(H,45,48)(H,46,50)/t33?,34-/m0/s1
• InChIKey: NSSGKHKGWWWWEL-DNKZHYAASA-N
• XLogP: 5.82
• TPSA: 180.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.80
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-3-[4-[2-[2-(2-aminoethoxy)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-aminoethoxy)ethoxy]ethoxy]phenyl]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoate (CID 118531711) is methyl 3-[[(2S)-3-[4-[2-[2-(2-aminoethoxy)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-aminoethoxy)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-aminoethoxy)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)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-aminoethoxy)ethoxy]ethoxy]phenyl]-2-[5-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]pentanoylamino]propanoyl]amino]-3-(3,5-dichlorophenyl)propanoate?

The InChIKey is NSSGKHKGWWWWEL-DNKZHYAASA-N. The full InChI is InChI=1S/C40H53Cl2N5O9/c1-40(2,3)56-39(51)47(35-9-5-7-16-44-35)17-8-6-10-36(48)45-34(23-28-11-13-32(14-12-28)55-22-21-54-20-19-53-18-15-43)38(50)46-33(27-37(49)52-4)29-24-30(41)26-31(42)25-29/h5,7,9,11-14,16,24-26,33-34H,6,8,10,15,17-23,27,43H2,1-4H3,(H,45,48)(H,46,50)/t33?,34-/m0/s1.

What are the key properties of methyl 3-[[(2S)-3-[4-[2-[2-(2-aminoethoxy)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-aminoethoxy)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 818.80 g/mol, XLogP of 5.82, 23 rotatable bonds, 3 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-aminoethoxy)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 118531711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).