(3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-7-methyl-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxooctanoic acid;methane;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-7-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxooctanoate

C99H135N11O20 — CID 157360196

About (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-7-methyl-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxooctanoic acid;methane;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-7-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxooctanoate

(3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-7-methyl-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxooctanoic acid;methane;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-7-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxooctanoate (PubChem CID 157360196) has the molecular formula C99H135N11O20 and a molecular weight of 1799.23 g/mol. Its IUPAC name is (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-7-methyl-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxooctanoic acid;methane;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-7-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxooctanoate.

Molecular Properties

• Compound Name: (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-7-methyl-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxooctanoic acid;methane;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-7-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxooctanoate
• PubChem CID: 157360196
• Molecular Formula: C99H135N11O20
• Molecular Weight: 1799.23 g/mol
• Exact Mass: 1797.99
• IUPAC Name: (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-7-methyl-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxooctanoic acid;methane;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-7-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxooctanoate
• SMILES: C.C.COC(=O)C[C@H](CC(=O)[C@@H](NC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)C(C)C)c1ccc(-c2ccc(OCCOCCOCCOCCOCCN=[N+]=[N-])c3ccccc23)cc1.Cc1ccnc(CCCCC(=O)N[C@H](C(=O)C[C@@H](CC(=O)O)c2ccc(-c3ccc(OCCOCCOCCOCCOCCN=[N+]=[N-])c4ccccc34)cc2)C(C)C)c1
• InChI: InChI=1S/C51H68N6O11.C46H59N5O9.2CH4/c1-36(2)49(55-47(59)13-10-23-57(50(61)68-51(4,5)6)46-33-37(3)20-21-53-46)44(58)34-40(35-48(60)62-7)38-14-16-39(17-15-38)41-18-19-45(43-12-9-8-11-42(41)43)67-32-31-66-30-29-65-28-27-64-26-25-63-24-22-54-56-52;1-33(2)46(50-44(53)11-7-4-8-38-30-34(3)18-19-48-38)42(52)31-37(32-45(54)55)35-12-14-36(15-13-35)39-16-17-43(41-10-6-5-9-40(39)41)60-29-28-59-27-26-58-25-24-57-23-22-56-21-20-49-51-47;;/h8-9,11-12,14-21,33,36,40,49H,10,13,22-32,34-35H2,1-7H3,(H,55,59);5-6,9-10,12-19,30,33,37,46H,4,7-8,11,20-29,31-32H2,1-3H3,(H,50,53)(H,54,55);2*1H4/t40-,49-;37-,46-;;/m00../s1
• InChIKey: BINXQKQHQQMJEU-AOUCOLOCSA-N
• XLogP: 18.24
• TPSA: 401.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 60
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1799.23
LogP ≤ 5	18.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

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)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-7-methyl-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxooctanoic acid;methane;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-7-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxooctanoate?

The IUPAC name of (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-7-methyl-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxooctanoic acid;methane;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-7-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxooctanoate (CID 157360196) is (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-7-methyl-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxooctanoic acid;methane;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-7-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxooctanoate.

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

The canonical SMILES for (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-7-methyl-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxooctanoic acid;methane;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-7-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxooctanoate is C.C.COC(=O)C[C@H](CC(=O)[C@@H](NC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)C(C)C)c1ccc(-c2ccc(OCCOCCOCCOCCOCCN=[N+]=[N-])c3ccccc23)cc1.Cc1ccnc(CCCCC(=O)N[C@H](C(=O)C[C@@H](CC(=O)O)c2ccc(-c3ccc(OCCOCCOCCOCCOCCN=[N+]=[N-])c4ccccc34)cc2)C(C)C)c1.

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

The InChIKey is BINXQKQHQQMJEU-AOUCOLOCSA-N. The full InChI is InChI=1S/C51H68N6O11.C46H59N5O9.2CH4/c1-36(2)49(55-47(59)13-10-23-57(50(61)68-51(4,5)6)46-33-37(3)20-21-53-46)44(58)34-40(35-48(60)62-7)38-14-16-39(17-15-38)41-18-19-45(43-12-9-8-11-42(41)43)67-32-31-66-30-29-65-28-27-64-26-25-63-24-22-54-56-52;1-33(2)46(50-44(53)11-7-4-8-38-30-34(3)18-19-48-38)42(52)31-37(32-45(54)55)35-12-14-36(15-13-35)39-16-17-43(41-10-6-5-9-40(39)41)60-29-28-59-27-26-58-25-24-57-23-22-56-21-20-49-51-47;;/h8-9,11-12,14-21,33,36,40,49H,10,13,22-32,34-35H2,1-7H3,(H,55,59);5-6,9-10,12-19,30,33,37,46H,4,7-8,11,20-29,31-32H2,1-3H3,(H,50,53)(H,54,55);2*1H4/t40-,49-;37-,46-;;/m00../s1.

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

(3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-7-methyl-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxooctanoic acid;methane;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-7-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxooctanoate has a molecular weight of 1799.23 g/mol, XLogP of 18.24, 60 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-7-methyl-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxooctanoic acid;methane;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-7-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxooctanoate is sourced from PubChem (CID 157360196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).