(2S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoic acid;methane;methyl (2S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoate

C54H90N12O18 — CID 158969016

About (2S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoic acid;methane;methyl (2S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoate

(2S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoic acid;methane;methyl (2S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoate (PubChem CID 158969016) has the molecular formula C54H90N12O18 and a molecular weight of 1195.38 g/mol. Its IUPAC name is (2S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoic acid;methane;methyl (2S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoate.

Molecular Properties

• Compound Name: (2S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoic acid;methane;methyl (2S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoate
• PubChem CID: 158969016
• Molecular Formula: C54H90N12O18
• Molecular Weight: 1195.38 g/mol
• Exact Mass: 1194.65
• IUPAC Name: (2S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoic acid;methane;methyl (2S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoate
• SMILES: C.COC(=O)[C@H](COCCOCCOCCOCCN=[N+]=[N-])NC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1.Cc1ccnc(N(CCCC(=O)N[C@@H](COCCOCCOCCOCCN=[N+]=[N-])C(=O)O)C(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C27H44N6O9.C26H42N6O9.CH4/c1-21-8-9-29-23(19-21)33(26(36)42-27(2,3)4)11-6-7-24(34)31-22(25(35)37-5)20-41-18-17-40-16-15-39-14-13-38-12-10-30-32-28;1-20-7-8-28-22(18-20)32(25(36)41-26(2,3)4)10-5-6-23(33)30-21(24(34)35)19-40-17-16-39-15-14-38-13-12-37-11-9-29-31-27;/h8-9,19,22H,6-7,10-18,20H2,1-5H3,(H,31,34);7-8,18,21H,5-6,9-17,19H2,1-4H3,(H,30,33)(H,34,35);1H4/t22-;21-;/m00./s1
• InChIKey: JNOJMCGLKCFCNW-GMNNHNMPSA-N
• XLogP: 6.44
• TPSA: 378.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 42
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1195.38
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoic acid;methane;methyl (2S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoate?

The IUPAC name of (2S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoic acid;methane;methyl (2S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoate (CID 158969016) is (2S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoic acid;methane;methyl (2S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoate.

What is the SMILES notation for (2S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoic acid;methane;methyl (2S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoate?

The canonical SMILES for (2S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoic acid;methane;methyl (2S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoate is C.COC(=O)[C@H](COCCOCCOCCOCCN=[N+]=[N-])NC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1.Cc1ccnc(N(CCCC(=O)N[C@@H](COCCOCCOCCOCCN=[N+]=[N-])C(=O)O)C(=O)OC(C)(C)C)c1.

What is the InChIKey of (2S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoic acid;methane;methyl (2S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoate?

The InChIKey is JNOJMCGLKCFCNW-GMNNHNMPSA-N. The full InChI is InChI=1S/C27H44N6O9.C26H42N6O9.CH4/c1-21-8-9-29-23(19-21)33(26(36)42-27(2,3)4)11-6-7-24(34)31-22(25(35)37-5)20-41-18-17-40-16-15-39-14-13-38-12-10-30-32-28;1-20-7-8-28-22(18-20)32(25(36)41-26(2,3)4)10-5-6-23(33)30-21(24(34)35)19-40-17-16-39-15-14-38-13-12-37-11-9-29-31-27;/h8-9,19,22H,6-7,10-18,20H2,1-5H3,(H,31,34);7-8,18,21H,5-6,9-17,19H2,1-4H3,(H,30,33)(H,34,35);1H4/t22-;21-;/m00./s1.

What are the key properties of (2S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoic acid;methane;methyl (2S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoate?

(2S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoic acid;methane;methyl (2S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoate has a molecular weight of 1195.38 g/mol, XLogP of 6.44, 42 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoic acid;methane;methyl (2S)-3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]propanoate is sourced from PubChem (CID 158969016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).