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

C95H127N11O20 — CID 162082828

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

(3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxoheptanoic acid;methane;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxoheptanoate (PubChem CID 162082828) has the molecular formula C95H127N11O20 and a molecular weight of 1743.12 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]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxoheptanoic acid;methane;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxoheptanoate.

Molecular Properties

• Compound Name: (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxoheptanoic acid;methane;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxoheptanoate
• PubChem CID: 162082828
• Molecular Formula: C95H127N11O20
• Molecular Weight: 1743.12 g/mol
• Exact Mass: 1741.93
• IUPAC Name: (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxoheptanoic acid;methane;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxoheptanoate
• SMILES: C.C.COC(=O)C[C@H](CC(=O)[C@H](C)NC(=O)CCCN(C(=O)OC(C)(C)C)c1cc(C)ccn1)c1ccc(-c2ccc(OCCOCCOCCOCCOCCN=[N+]=[N-])c3ccccc23)cc1.Cc1ccnc(CCCCC(=O)N[C@@H](C)C(=O)C[C@@H](CC(=O)O)c2ccc(-c3ccc(OCCOCCOCCOCCOCCN=[N+]=[N-])c4ccccc34)cc2)c1
• InChI: InChI=1S/C49H64N6O11.C44H55N5O9.2CH4/c1-35-19-20-51-45(32-35)55(48(59)66-49(3,4)5)22-9-12-46(57)53-36(2)43(56)33-39(34-47(58)60-6)37-13-15-38(16-14-37)40-17-18-44(42-11-8-7-10-41(40)42)65-31-30-64-29-28-63-27-26-62-25-24-61-23-21-52-54-50;1-32-17-18-46-37(29-32)7-3-6-10-43(51)48-33(2)41(50)30-36(31-44(52)53)34-11-13-35(14-12-34)38-15-16-42(40-9-5-4-8-39(38)40)58-28-27-57-26-25-56-24-23-55-22-21-54-20-19-47-49-45;;/h7-8,10-11,13-20,32,36,39H,9,12,21-31,33-34H2,1-6H3,(H,53,57);4-5,8-9,11-18,29,33,36H,3,6-7,10,19-28,30-31H2,1-2H3,(H,48,51)(H,52,53);2*1H4/t36-,39-;33-,36-;;/m00../s1
• InChIKey: ZCOHLFXJAAHJOD-PFSLDJHWSA-N
• XLogP: 16.97
• TPSA: 401.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 58
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1743.12
LogP ≤ 5	16.97
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]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxoheptanoic acid;methane;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxoheptanoate?

The IUPAC name of (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxoheptanoic acid;methane;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxoheptanoate (CID 162082828) is (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxoheptanoic acid;methane;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxoheptanoate.

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

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

The InChIKey is ZCOHLFXJAAHJOD-PFSLDJHWSA-N. The full InChI is InChI=1S/C49H64N6O11.C44H55N5O9.2CH4/c1-35-19-20-51-45(32-35)55(48(59)66-49(3,4)5)22-9-12-46(57)53-36(2)43(56)33-39(34-47(58)60-6)37-13-15-38(16-14-37)40-17-18-44(42-11-8-7-10-41(40)42)65-31-30-64-29-28-63-27-26-62-25-24-61-23-21-52-54-50;1-32-17-18-46-37(29-32)7-3-6-10-43(51)48-33(2)41(50)30-36(31-44(52)53)34-11-13-35(14-12-34)38-15-16-42(40-9-5-4-8-39(38)40)58-28-27-57-26-25-56-24-23-55-22-21-54-20-19-47-49-45;;/h7-8,10-11,13-20,32,36,39H,9,12,21-31,33-34H2,1-6H3,(H,53,57);4-5,8-9,11-18,29,33,36H,3,6-7,10,19-28,30-31H2,1-2H3,(H,48,51)(H,52,53);2*1H4/t36-,39-;33-,36-;;/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]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxoheptanoic acid;methane;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxoheptanoate?

(3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxoheptanoic acid;methane;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxoheptanoate has a molecular weight of 1743.12 g/mol, XLogP of 16.97, 58 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]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxoheptanoic acid;methane;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxoheptanoate is sourced from PubChem (CID 162082828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).