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

C46H61N5O10 — CID 170710483

IUPAC(3S)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-[4-[2-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propoxy]ethylcarbamoyl]naphthalen-1-yl]phenyl]propanoic acid
SMILESCCCOCCOCCOCCOCCCOCCNC(=O)c1ccc(-c2ccc([C@H](CC(=O)O)NC(=O)CNC(=O)CCCNc3cc(C)ccn3)cc2)c2ccccc12
InChIInChI=1S/C46H61N5O10/c1-3-21-57-25-27-60-29-30-61-28-26-59-23-7-22-58-24-20-49-46(56)40-16-15-37(38-8-4-5-9-39(38)40)35-11-13-36(14-12-35)41(32-45(54)55)51-44(53)33-50-43(52)10-6-18-47-42-31-34(2)17-19-48-42/h4-5,8-9,11-17,19,31,41H,3,6-7,10,18,20-30,32-33H2,1-2H3,(H,47,48)(H,49,56)(H,50,52)(H,51,53)(H,54,55)/t41-/m0/s1
InChIKeyDMEDCTWTVNYQQV-RWYGWLOXSA-N
MW844.02 g/mol
LogP5.46
Rot. Bonds31

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

(3S)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-[4-[2-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propoxy]ethylcarbamoyl]naphthalen-1-yl]phenyl]propanoic acid (PubChem CID 170710483) has the molecular formula C46H61N5O10 and a molecular weight of 844.02 g/mol. Its IUPAC name is (3S)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-[4-[2-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propoxy]ethylcarbamoyl]naphthalen-1-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-[4-[2-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propoxy]ethylcarbamoyl]naphthalen-1-yl]phenyl]propanoic acid
PubChem CID170710483
Molecular FormulaC46H61N5O10
Molecular Weight844.02 g/mol
Exact Mass843.44
IUPAC Name(3S)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-[4-[2-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propoxy]ethylcarbamoyl]naphthalen-1-yl]phenyl]propanoic acid
SMILESCCCOCCOCCOCCOCCCOCCNC(=O)c1ccc(-c2ccc([C@H](CC(=O)O)NC(=O)CNC(=O)CCCNc3cc(C)ccn3)cc2)c2ccccc12
InChIInChI=1S/C46H61N5O10/c1-3-21-57-25-27-60-29-30-61-28-26-59-23-7-22-58-24-20-49-46(56)40-16-15-37(38-8-4-5-9-39(38)40)35-11-13-36(14-12-35)41(32-45(54)55)51-44(53)33-50-43(52)10-6-18-47-42-31-34(2)17-19-48-42/h4-5,8-9,11-17,19,31,41H,3,6-7,10,18,20-30,32-33H2,1-2H3,(H,47,48)(H,49,56)(H,50,52)(H,51,53)(H,54,55)/t41-/m0/s1
InChIKeyDMEDCTWTVNYQQV-RWYGWLOXSA-N
XLogP5.46
TPSA195.67 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds31
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.02
LogP ≤ 55.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-[4-[2-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propoxy]ethylcarbamoyl]naphthalen-1-yl]phenyl]propanoic acid?
The IUPAC name of (3S)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-[4-[2-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propoxy]ethylcarbamoyl]naphthalen-1-yl]phenyl]propanoic acid (CID 170710483) is (3S)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-[4-[2-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propoxy]ethylcarbamoyl]naphthalen-1-yl]phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-[4-[2-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propoxy]ethylcarbamoyl]naphthalen-1-yl]phenyl]propanoic acid?
The canonical SMILES for (3S)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-[4-[2-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propoxy]ethylcarbamoyl]naphthalen-1-yl]phenyl]propanoic acid is CCCOCCOCCOCCOCCCOCCNC(=O)c1ccc(-c2ccc([C@H](CC(=O)O)NC(=O)CNC(=O)CCCNc3cc(C)ccn3)cc2)c2ccccc12.
What is the InChIKey of (3S)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-[4-[2-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propoxy]ethylcarbamoyl]naphthalen-1-yl]phenyl]propanoic acid?
The InChIKey is DMEDCTWTVNYQQV-RWYGWLOXSA-N. The full InChI is InChI=1S/C46H61N5O10/c1-3-21-57-25-27-60-29-30-61-28-26-59-23-7-22-58-24-20-49-46(56)40-16-15-37(38-8-4-5-9-39(38)40)35-11-13-36(14-12-35)41(32-45(54)55)51-44(53)33-50-43(52)10-6-18-47-42-31-34(2)17-19-48-42/h4-5,8-9,11-17,19,31,41H,3,6-7,10,18,20-30,32-33H2,1-2H3,(H,47,48)(H,49,56)(H,50,52)(H,51,53)(H,54,55)/t41-/m0/s1.
What are the key properties of (3S)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-[4-[2-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propoxy]ethylcarbamoyl]naphthalen-1-yl]phenyl]propanoic acid?
(3S)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-[4-[2-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propoxy]ethylcarbamoyl]naphthalen-1-yl]phenyl]propanoic acid has a molecular weight of 844.02 g/mol, XLogP of 5.46, 31 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-[4-[2-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propoxy]ethylcarbamoyl]naphthalen-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 170710483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).