(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[3-(4-pentylphenyl)propanoylamino]propanoyl]amino]propanoyl]amino]-3-naphthalen-2-ylpropanoic acid

C45H49N3O7 — CID 102214300

IUPAC(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[3-(4-pentylphenyl)propanoylamino]propanoyl]amino]propanoyl]amino]-3-naphthalen-2-ylpropanoic acid
SMILESCCCCCc1ccc(CCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)O)cc1
InChIInChI=1S/C45H49N3O7/c1-2-3-4-7-30-10-12-31(13-11-30)19-25-42(51)46-39(27-32-15-21-37(49)22-16-32)43(52)47-40(28-33-17-23-38(50)24-18-33)44(53)48-41(45(54)55)29-34-14-20-35-8-5-6-9-36(35)26-34/h5-6,8-18,20-24,26,39-41,49-50H,2-4,7,19,25,27-29H2,1H3,(H,46,51)(H,47,52)(H,48,53)(H,54,55)/t39-,40-,41-/m0/s1
InChIKeyNSUQXPJZHIZMRV-YKXUKSTASA-N
MW743.90 g/mol
LogP6.18
Rot. Bonds19

About (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[3-(4-pentylphenyl)propanoylamino]propanoyl]amino]propanoyl]amino]-3-naphthalen-2-ylpropanoic acid

(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[3-(4-pentylphenyl)propanoylamino]propanoyl]amino]propanoyl]amino]-3-naphthalen-2-ylpropanoic acid (PubChem CID 102214300) has the molecular formula C45H49N3O7 and a molecular weight of 743.90 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[3-(4-pentylphenyl)propanoylamino]propanoyl]amino]propanoyl]amino]-3-naphthalen-2-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[3-(4-pentylphenyl)propanoylamino]propanoyl]amino]propanoyl]amino]-3-naphthalen-2-ylpropanoic acid
PubChem CID102214300
Molecular FormulaC45H49N3O7
Molecular Weight743.90 g/mol
Exact Mass743.36
IUPAC Name(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[3-(4-pentylphenyl)propanoylamino]propanoyl]amino]propanoyl]amino]-3-naphthalen-2-ylpropanoic acid
SMILESCCCCCc1ccc(CCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)O)cc1
InChIInChI=1S/C45H49N3O7/c1-2-3-4-7-30-10-12-31(13-11-30)19-25-42(51)46-39(27-32-15-21-37(49)22-16-32)43(52)47-40(28-33-17-23-38(50)24-18-33)44(53)48-41(45(54)55)29-34-14-20-35-8-5-6-9-36(35)26-34/h5-6,8-18,20-24,26,39-41,49-50H,2-4,7,19,25,27-29H2,1H3,(H,46,51)(H,47,52)(H,48,53)(H,54,55)/t39-,40-,41-/m0/s1
InChIKeyNSUQXPJZHIZMRV-YKXUKSTASA-N
XLogP6.18
TPSA165.06 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500743.90
LogP ≤ 56.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[3-(4-pentylphenyl)propanoylamino]propanoyl]amino]propanoyl]amino]-3-naphthalen-2-ylpropanoic acid with MolForge

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Related Compounds

3-naphthalen-2-yl-2-(nonanoylamino)propanoic acid
CID 139753327
(2R)-3-(4-hydroxyphenyl)-2-(icosanoylamino)propanoic acid
CID 6709905
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(3-phenylpropanoylamino)propanoyl]amino]-3-methylbutanoic acid
CID 24984495
2-(2-ethylhexanoylamino)-3-naphthalen-2-ylpropanoic acid
CID 139753313
N-[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]heptanamide
CID 140518662
methyl (2R)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 132525825
4-amino-3-[[4-amino-2-[[2-(decanoylamino)-3-naphthalen-2-ylpropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 59065064
(2S)-3-(3,4-dihydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoic acid
CID 175272365
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[3-(4-pentylphenyl)propanoylamino]propanoyl]amino]propanoyl]amino]-3-naphthalen-2-ylpropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[3-(4-pentylphenyl)propanoylamino]propanoyl]amino]propanoyl]amino]-3-naphthalen-2-ylpropanoic acid (CID 102214300) is (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[3-(4-pentylphenyl)propanoylamino]propanoyl]amino]propanoyl]amino]-3-naphthalen-2-ylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[3-(4-pentylphenyl)propanoylamino]propanoyl]amino]propanoyl]amino]-3-naphthalen-2-ylpropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[3-(4-pentylphenyl)propanoylamino]propanoyl]amino]propanoyl]amino]-3-naphthalen-2-ylpropanoic acid is CCCCCc1ccc(CCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[3-(4-pentylphenyl)propanoylamino]propanoyl]amino]propanoyl]amino]-3-naphthalen-2-ylpropanoic acid?
The InChIKey is NSUQXPJZHIZMRV-YKXUKSTASA-N. The full InChI is InChI=1S/C45H49N3O7/c1-2-3-4-7-30-10-12-31(13-11-30)19-25-42(51)46-39(27-32-15-21-37(49)22-16-32)43(52)47-40(28-33-17-23-38(50)24-18-33)44(53)48-41(45(54)55)29-34-14-20-35-8-5-6-9-36(35)26-34/h5-6,8-18,20-24,26,39-41,49-50H,2-4,7,19,25,27-29H2,1H3,(H,46,51)(H,47,52)(H,48,53)(H,54,55)/t39-,40-,41-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[3-(4-pentylphenyl)propanoylamino]propanoyl]amino]propanoyl]amino]-3-naphthalen-2-ylpropanoic acid?
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[3-(4-pentylphenyl)propanoylamino]propanoyl]amino]propanoyl]amino]-3-naphthalen-2-ylpropanoic acid has a molecular weight of 743.90 g/mol, XLogP of 6.18, 19 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[3-(4-pentylphenyl)propanoylamino]propanoyl]amino]propanoyl]amino]-3-naphthalen-2-ylpropanoic acid is sourced from PubChem (CID 102214300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).