(3S,6S)-7-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoic acid;methyl (3S,6S)-7-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoate

C90H114N12O18 — CID 159453965

About (3S,6S)-7-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoic acid;methyl (3S,6S)-7-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoate

(3S,6S)-7-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoic acid;methyl (3S,6S)-7-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoate (PubChem CID 159453965) has the molecular formula C90H114N12O18 and a molecular weight of 1651.97 g/mol. Its IUPAC name is (3S,6S)-7-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoic acid;methyl (3S,6S)-7-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoate.

Molecular Properties

• Compound Name: (3S,6S)-7-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoic acid;methyl (3S,6S)-7-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoate
• PubChem CID: 159453965
• Molecular Formula: C90H114N12O18
• Molecular Weight: 1651.97 g/mol
• Exact Mass: 1650.84
• IUPAC Name: (3S,6S)-7-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoic acid;methyl (3S,6S)-7-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoate
• SMILES: COC(=O)C[C@H](CC(=O)[C@H](COCCOCCOCCOCCN=[N+]=[N-])NC(=O)CCCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(-c2cccc3ccccc23)cc1.Cc1ccnc(NCCCCC(=O)N[C@@H](COCCOCCOCCOCCN=[N+]=[N-])C(=O)C[C@@H](CC(=O)O)c2ccc(-c3cccc4ccccc34)cc2)c1
• InChI: InChI=1S/C48H62N6O10.C42H52N6O8/c1-35-20-21-50-44(31-35)54(47(58)64-48(2,3)4)23-9-8-15-45(56)52-42(34-63-30-29-62-28-27-61-26-25-60-24-22-51-53-49)43(55)32-39(33-46(57)59-5)36-16-18-38(19-17-36)41-14-10-12-37-11-6-7-13-40(37)41;1-31-16-18-45-40(27-31)44-17-5-4-11-41(50)47-38(30-56-26-25-55-24-23-54-22-21-53-20-19-46-48-43)39(49)28-35(29-42(51)52)32-12-14-34(15-13-32)37-10-6-8-33-7-2-3-9-36(33)37/h6-7,10-14,16-21,31,39,42H,8-9,15,22-30,32-34H2,1-5H3,(H,52,56);2-3,6-10,12-16,18,27,35,38H,4-5,11,17,19-26,28-30H2,1H3,(H,44,45)(H,47,50)(H,51,52)/t39-,42-;35-,38-/m00/s1
• InChIKey: LTSPDTVNUIPDOI-QGPARXQISA-N
• XLogP: 15.16
• TPSA: 394.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 56
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1651.97
LogP ≤ 5	15.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

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'}

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-7-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoic acid;methyl (3S,6S)-7-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoate?

The IUPAC name of (3S,6S)-7-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoic acid;methyl (3S,6S)-7-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoate (CID 159453965) is (3S,6S)-7-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoic acid;methyl (3S,6S)-7-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoate.

What is the SMILES notation for (3S,6S)-7-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoic acid;methyl (3S,6S)-7-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoate?

The canonical SMILES for (3S,6S)-7-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoic acid;methyl (3S,6S)-7-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoate is COC(=O)C[C@H](CC(=O)[C@H](COCCOCCOCCOCCN=[N+]=[N-])NC(=O)CCCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(-c2cccc3ccccc23)cc1.Cc1ccnc(NCCCCC(=O)N[C@@H](COCCOCCOCCOCCN=[N+]=[N-])C(=O)C[C@@H](CC(=O)O)c2ccc(-c3cccc4ccccc34)cc2)c1.

What is the InChIKey of (3S,6S)-7-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoic acid;methyl (3S,6S)-7-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoate?

The InChIKey is LTSPDTVNUIPDOI-QGPARXQISA-N. The full InChI is InChI=1S/C48H62N6O10.C42H52N6O8/c1-35-20-21-50-44(31-35)54(47(58)64-48(2,3)4)23-9-8-15-45(56)52-42(34-63-30-29-62-28-27-61-26-25-60-24-22-51-53-49)43(55)32-39(33-46(57)59-5)36-16-18-38(19-17-36)41-14-10-12-37-11-6-7-13-40(37)41;1-31-16-18-45-40(27-31)44-17-5-4-11-41(50)47-38(30-56-26-25-55-24-23-54-22-21-53-20-19-46-48-43)39(49)28-35(29-42(51)52)32-12-14-34(15-13-32)37-10-6-8-33-7-2-3-9-36(33)37/h6-7,10-14,16-21,31,39,42H,8-9,15,22-30,32-34H2,1-5H3,(H,52,56);2-3,6-10,12-16,18,27,35,38H,4-5,11,17,19-26,28-30H2,1H3,(H,44,45)(H,47,50)(H,51,52)/t39-,42-;35-,38-/m00/s1.

What are the key properties of (3S,6S)-7-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoic acid;methyl (3S,6S)-7-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoate?

(3S,6S)-7-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoic acid;methyl (3S,6S)-7-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoate has a molecular weight of 1651.97 g/mol, XLogP of 15.16, 56 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S)-7-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-6-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoic acid;methyl (3S,6S)-7-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-6-[5-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]pentanoylamino]-3-(4-naphthalen-1-ylphenyl)-5-oxoheptanoate is sourced from PubChem (CID 159453965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).