(3S)-3-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid

C55H79N7O16 — CID 155317718

IUPAC(3S)-3-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid
SMILESCc1ccnc(NCCCC(=O)NCC(=O)N[C@@H](CC(=O)O)c2ccc(-c3ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])c4ccccc34)cc2)c1
InChIInChI=1S/C55H79N7O16/c1-44-14-16-58-52(41-44)57-15-4-7-53(63)59-43-54(64)61-50(42-55(65)66)46-10-8-45(9-11-46)47-12-13-51(49-6-3-2-5-48(47)49)78-40-39-77-38-37-76-36-35-75-34-33-74-32-31-73-30-29-72-28-27-71-26-25-70-24-23-69-22-21-68-20-19-67-18-17-60-62-56/h2-3,5-6,8-14,16,41,50H,4,7,15,17-40,42-43H2,1H3,(H,57,58)(H,59,63)(H,61,64)(H,65,66)/t50-/m0/s1
InChIKeyPHCPIEVHKVGWFK-DPDRHGIRSA-N
MW1094.27 g/mol
LogP5.72
Rot. Bonds49

About (3S)-3-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid

(3S)-3-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid (PubChem CID 155317718) has the molecular formula C55H79N7O16 and a molecular weight of 1094.27 g/mol. Its IUPAC name is (3S)-3-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid
PubChem CID155317718
Molecular FormulaC55H79N7O16
Molecular Weight1094.27 g/mol
Exact Mass1093.56
IUPAC Name(3S)-3-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid
SMILESCc1ccnc(NCCCC(=O)NCC(=O)N[C@@H](CC(=O)O)c2ccc(-c3ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])c4ccccc34)cc2)c1
InChIInChI=1S/C55H79N7O16/c1-44-14-16-58-52(41-44)57-15-4-7-53(63)59-43-54(64)61-50(42-55(65)66)46-10-8-45(9-11-46)47-12-13-51(49-6-3-2-5-48(47)49)78-40-39-77-38-37-76-36-35-75-34-33-74-32-31-73-30-29-72-28-27-71-26-25-70-24-23-69-22-21-68-20-19-67-18-17-60-62-56/h2-3,5-6,8-14,16,41,50H,4,7,15,17-40,42-43H2,1H3,(H,57,58)(H,59,63)(H,61,64)(H,65,66)/t50-/m0/s1
InChIKeyPHCPIEVHKVGWFK-DPDRHGIRSA-N
XLogP5.72
TPSA279.94 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds49
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001094.27
LogP ≤ 55.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

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'}

Analyze (3S)-3-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid with MolForge

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Related Compounds

methyl (3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoate
CID 167022387
(3S)-3-acetamido-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid;4-[(4-methyl-2-pyridinyl)amino]butanamide
CID 175449669
(3S)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-[4-[2-[2-[2-[2-(2-methyl-2-sulfanylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid
CID 170131542
3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[5-[(4-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]amino]propanoic acid
CID 171529100
(3S)-3-[4-[4-[[(2S)-1-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]naphthalen-1-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid
CID 162756082
methyl (3S)-3-[4-[3-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoate
CID 155331135
(3R)-3-[4-(4-methylnaphthalen-1-yl)phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid
CID 158748193
(3S)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid
CID 171714270
3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-(4-naphthalen-1-ylphenyl)propanoic acid
CID 10392074
(3S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-5-[(2R)-1-[4-[(4-methyl-2-pyridinyl)amino]butanoyl]pyrrolidin-2-yl]-5-oxopentanoic acid
CID 159555331
(3S)-3-[[(2S,3S)-3-methyl-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]pentanoyl]amino]-3-[4-[4-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid
CID 142583240
(3S)-3-[4-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[(2R)-3-methyl-2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]butanoyl]amino]propanoic acid
CID 155330899

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid?
The IUPAC name of (3S)-3-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid (CID 155317718) is (3S)-3-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid is Cc1ccnc(NCCCC(=O)NCC(=O)N[C@@H](CC(=O)O)c2ccc(-c3ccc(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN=[N+]=[N-])c4ccccc34)cc2)c1.
What is the InChIKey of (3S)-3-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid?
The InChIKey is PHCPIEVHKVGWFK-DPDRHGIRSA-N. The full InChI is InChI=1S/C55H79N7O16/c1-44-14-16-58-52(41-44)57-15-4-7-53(63)59-43-54(64)61-50(42-55(65)66)46-10-8-45(9-11-46)47-12-13-51(49-6-3-2-5-48(47)49)78-40-39-77-38-37-76-36-35-75-34-33-74-32-31-73-30-29-72-28-27-71-26-25-70-24-23-69-22-21-68-20-19-67-18-17-60-62-56/h2-3,5-6,8-14,16,41,50H,4,7,15,17-40,42-43H2,1H3,(H,57,58)(H,59,63)(H,61,64)(H,65,66)/t50-/m0/s1.
What are the key properties of (3S)-3-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid?
(3S)-3-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid has a molecular weight of 1094.27 g/mol, XLogP of 5.72, 49 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]propanoic acid is sourced from PubChem (CID 155317718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).