(2S)-2-[[2-[[(2S)-1-[(2S)-2-(hexadecanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-(4-hydroxyphenyl)butanoic acid

C42H62N4O7 — CID 135254963

IUPAC(2S)-2-[[2-[[(2S)-1-[(2S)-2-(hexadecanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-(4-hydroxyphenyl)butanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C42H62N4O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-22-38(48)45-36(30-33-19-15-14-16-20-33)41(51)46-29-18-21-37(46)40(50)43-31-39(49)44-35(42(52)53)28-25-32-23-26-34(47)27-24-32/h14-16,19-20,23-24,26-27,35-37,47H,2-13,17-18,21-22,25,28-31H2,1H3,(H,43,50)(H,44,49)(H,45,48)(H,52,53)/t35-,36-,37-/m0/s1
InChIKeyVPKFAFWTMMXOHR-FSEITFBQSA-N
MW734.98 g/mol
LogP6.21
Rot. Bonds26

About (2S)-2-[[2-[[(2S)-1-[(2S)-2-(hexadecanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-(4-hydroxyphenyl)butanoic acid

(2S)-2-[[2-[[(2S)-1-[(2S)-2-(hexadecanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-(4-hydroxyphenyl)butanoic acid (PubChem CID 135254963) has the molecular formula C42H62N4O7 and a molecular weight of 734.98 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-1-[(2S)-2-(hexadecanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-(4-hydroxyphenyl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[(2S)-1-[(2S)-2-(hexadecanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-(4-hydroxyphenyl)butanoic acid
PubChem CID135254963
Molecular FormulaC42H62N4O7
Molecular Weight734.98 g/mol
Exact Mass734.46
IUPAC Name(2S)-2-[[2-[[(2S)-1-[(2S)-2-(hexadecanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-(4-hydroxyphenyl)butanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C42H62N4O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-22-38(48)45-36(30-33-19-15-14-16-20-33)41(51)46-29-18-21-37(46)40(50)43-31-39(49)44-35(42(52)53)28-25-32-23-26-34(47)27-24-32/h14-16,19-20,23-24,26-27,35-37,47H,2-13,17-18,21-22,25,28-31H2,1H3,(H,43,50)(H,44,49)(H,45,48)(H,52,53)/t35-,36-,37-/m0/s1
InChIKeyVPKFAFWTMMXOHR-FSEITFBQSA-N
XLogP6.21
TPSA165.14 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.98
LogP ≤ 56.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[[2-[[(2S)-1-[(2S)-2-(hexadecanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-(4-hydroxyphenyl)butanoic acid with MolForge

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Related Compounds

(2S)-3-(4-hydroxyphenyl)-2-[[2-[[(2S)-1-[(2S)-1-(3-oxo-2-propyldodecanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoic acid
CID 135239463
(2R)-3-phenyl-2-[[(2R)-1-[(2R)-2-[[(2R)-2-(tetradecanoylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 71731836
3-(4-hydroxyphenyl)-2-[[1-[2-[2-[[4-methyl-2-(tetradecanoylamino)pentanoyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 78162361
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
CID 166628218
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18238284
2-(heptanoylamino)-4-phenylbutanoic acid
CID 114916720
(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-3-phenylpropanoic acid
CID 10283817
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-4-methyl-2-(tetradecanoylamino)pentanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 10214063
4-amino-5-[[1-[2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22698077
2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18296897
2-[[1-[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 18240010
N-[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-(heptanoylamino)-3-phenylpropanoyl]piperidine-2-carboxamide;ethane
CID 143925178

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-1-[(2S)-2-(hexadecanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-(4-hydroxyphenyl)butanoic acid?
The IUPAC name of (2S)-2-[[2-[[(2S)-1-[(2S)-2-(hexadecanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-(4-hydroxyphenyl)butanoic acid (CID 135254963) is (2S)-2-[[2-[[(2S)-1-[(2S)-2-(hexadecanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-(4-hydroxyphenyl)butanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[(2S)-1-[(2S)-2-(hexadecanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-(4-hydroxyphenyl)butanoic acid?
The canonical SMILES for (2S)-2-[[2-[[(2S)-1-[(2S)-2-(hexadecanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-(4-hydroxyphenyl)butanoic acid is CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[(2S)-1-[(2S)-2-(hexadecanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-(4-hydroxyphenyl)butanoic acid?
The InChIKey is VPKFAFWTMMXOHR-FSEITFBQSA-N. The full InChI is InChI=1S/C42H62N4O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-22-38(48)45-36(30-33-19-15-14-16-20-33)41(51)46-29-18-21-37(46)40(50)43-31-39(49)44-35(42(52)53)28-25-32-23-26-34(47)27-24-32/h14-16,19-20,23-24,26-27,35-37,47H,2-13,17-18,21-22,25,28-31H2,1H3,(H,43,50)(H,44,49)(H,45,48)(H,52,53)/t35-,36-,37-/m0/s1.
What are the key properties of (2S)-2-[[2-[[(2S)-1-[(2S)-2-(hexadecanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-(4-hydroxyphenyl)butanoic acid?
(2S)-2-[[2-[[(2S)-1-[(2S)-2-(hexadecanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-(4-hydroxyphenyl)butanoic acid has a molecular weight of 734.98 g/mol, XLogP of 6.21, 26 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(2S)-1-[(2S)-2-(hexadecanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-(4-hydroxyphenyl)butanoic acid is sourced from PubChem (CID 135254963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).