3-[[3-[4-[2-[2-[2-[[4-[2-[2-[2-[4-[3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropyl]phenoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid

C74H90F6N10O18 — CID 123460874

About 3-[[3-[4-[2-[2-[2-[[4-[2-[2-[2-[4-[3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropyl]phenoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid

3-[[3-[4-[2-[2-[2-[[4-[2-[2-[2-[4-[3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropyl]phenoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid (PubChem CID 123460874) has the molecular formula C74H90F6N10O18 and a molecular weight of 1521.57 g/mol. Its IUPAC name is 3-[[3-[4-[2-[2-[2-[[4-[2-[2-[2-[4-[3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropyl]phenoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[[3-[4-[2-[2-[2-[[4-[2-[2-[2-[4-[3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropyl]phenoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
• PubChem CID: 123460874
• Molecular Formula: C74H90F6N10O18
• Molecular Weight: 1521.57 g/mol
• Exact Mass: 1520.63
• IUPAC Name: 3-[[3-[4-[2-[2-[2-[[4-[2-[2-[2-[4-[3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropyl]phenoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
• SMILES: Cc1ccnc(NCCCC(=O)NC(Cc2ccc(OCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCOc3ccc(CC(NC(=O)CCCNc4cc(C)ccn4)C(=O)NC(CC(=O)O)c4cccc(OC(F)(F)F)c4)cc3)cc2)C(=O)NC(CC(=O)O)c2cccc(OC(F)(F)F)c2)c1
• InChI: InChI=1S/C74H90F6N10O18/c1-49-23-27-83-63(41-49)81-25-5-11-67(93)87-61(71(99)89-59(47-69(95)96)53-7-3-9-57(45-53)107-73(75,76)77)43-51-13-17-55(18-14-51)105-39-37-103-35-33-101-31-29-85-65(91)21-22-66(92)86-30-32-102-34-36-104-38-40-106-56-19-15-52(16-20-56)44-62(88-68(94)12-6-26-82-64-42-50(2)24-28-84-64)72(100)90-60(48-70(97)98)54-8-4-10-58(46-54)108-74(78,79)80/h3-4,7-10,13-20,23-24,27-28,41-42,45-46,59-62H,5-6,11-12,21-22,25-26,29-40,43-44,47-48H2,1-2H3,(H,81,83)(H,82,84)(H,85,91)(H,86,92)(H,87,93)(H,88,94)(H,89,99)(H,90,100)(H,95,96)(H,97,98)
• InChIKey: QAYQGQGLYHIOKB-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 372.88 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 51
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1521.57
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[4-[2-[2-[2-[[4-[2-[2-[2-[4-[3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropyl]phenoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid?

The IUPAC name of 3-[[3-[4-[2-[2-[2-[[4-[2-[2-[2-[4-[3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropyl]phenoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid (CID 123460874) is 3-[[3-[4-[2-[2-[2-[[4-[2-[2-[2-[4-[3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropyl]phenoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid.

What is the SMILES notation for 3-[[3-[4-[2-[2-[2-[[4-[2-[2-[2-[4-[3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropyl]phenoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid?

The canonical SMILES for 3-[[3-[4-[2-[2-[2-[[4-[2-[2-[2-[4-[3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropyl]phenoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid is Cc1ccnc(NCCCC(=O)NC(Cc2ccc(OCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCOc3ccc(CC(NC(=O)CCCNc4cc(C)ccn4)C(=O)NC(CC(=O)O)c4cccc(OC(F)(F)F)c4)cc3)cc2)C(=O)NC(CC(=O)O)c2cccc(OC(F)(F)F)c2)c1.

What is the InChIKey of 3-[[3-[4-[2-[2-[2-[[4-[2-[2-[2-[4-[3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropyl]phenoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid?

The InChIKey is QAYQGQGLYHIOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H90F6N10O18/c1-49-23-27-83-63(41-49)81-25-5-11-67(93)87-61(71(99)89-59(47-69(95)96)53-7-3-9-57(45-53)107-73(75,76)77)43-51-13-17-55(18-14-51)105-39-37-103-35-33-101-31-29-85-65(91)21-22-66(92)86-30-32-102-34-36-104-38-40-106-56-19-15-52(16-20-56)44-62(88-68(94)12-6-26-82-64-42-50(2)24-28-84-64)72(100)90-60(48-70(97)98)54-8-4-10-58(46-54)108-74(78,79)80/h3-4,7-10,13-20,23-24,27-28,41-42,45-46,59-62H,5-6,11-12,21-22,25-26,29-40,43-44,47-48H2,1-2H3,(H,81,83)(H,82,84)(H,85,91)(H,86,92)(H,87,93)(H,88,94)(H,89,99)(H,90,100)(H,95,96)(H,97,98).

What are the key properties of 3-[[3-[4-[2-[2-[2-[[4-[2-[2-[2-[4-[3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropyl]phenoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid?

3-[[3-[4-[2-[2-[2-[[4-[2-[2-[2-[4-[3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropyl]phenoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid has a molecular weight of 1521.57 g/mol, XLogP of 7.93, 51 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[4-[2-[2-[2-[[4-[2-[2-[2-[4-[3-[[2-carboxy-1-[3-(trifluoromethoxy)phenyl]ethyl]amino]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]-3-oxopropyl]phenoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]phenyl]-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]propanoyl]amino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 123460874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).