(2S)-5-[[6-[[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(3S)-3-methylpentanoyl]amino]-6-oxohexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid

C52H85N7O11 — CID 174169125

IUPAC(2S)-5-[[6-[[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(3S)-3-methylpentanoyl]amino]-6-oxohexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCCC(NC(=O)C[C@@H](C)CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(N)=O)C(=O)O
InChIInChI=1S/C52H85N7O11/c1-4-6-7-8-9-10-11-12-13-14-15-16-20-28-45(61)56-41(52(69)70)29-31-44(60)54-33-22-21-26-39(55-46(62)35-37(3)5-2)49(66)58-42(36-38-24-18-17-19-25-38)50(67)57-40(30-32-47(63)64)51(68)59-34-23-27-43(59)48(53)65/h17-19,24-25,37,39-43H,4-16,20-23,26-36H2,1-3H3,(H2,53,65)(H,54,60)(H,55,62)(H,56,61)(H,57,67)(H,58,66)(H,63,64)(H,69,70)/t37-,39?,40-,41-,42-,43-/m0/s1
InChIKeyVCCJGVMFHJTPLN-HFHCOUQVSA-N
MW984.29 g/mol
LogP5.58
Rot. Bonds39

About (2S)-5-[[6-[[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(3S)-3-methylpentanoyl]amino]-6-oxohexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid

(2S)-5-[[6-[[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(3S)-3-methylpentanoyl]amino]-6-oxohexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid (PubChem CID 174169125) has the molecular formula C52H85N7O11 and a molecular weight of 984.29 g/mol. Its IUPAC name is (2S)-5-[[6-[[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(3S)-3-methylpentanoyl]amino]-6-oxohexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-[[6-[[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(3S)-3-methylpentanoyl]amino]-6-oxohexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid
PubChem CID174169125
Molecular FormulaC52H85N7O11
Molecular Weight984.29 g/mol
Exact Mass983.63
IUPAC Name(2S)-5-[[6-[[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(3S)-3-methylpentanoyl]amino]-6-oxohexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCCC(NC(=O)C[C@@H](C)CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(N)=O)C(=O)O
InChIInChI=1S/C52H85N7O11/c1-4-6-7-8-9-10-11-12-13-14-15-16-20-28-45(61)56-41(52(69)70)29-31-44(60)54-33-22-21-26-39(55-46(62)35-37(3)5-2)49(66)58-42(36-38-24-18-17-19-25-38)50(67)57-40(30-32-47(63)64)51(68)59-34-23-27-43(59)48(53)65/h17-19,24-25,37,39-43H,4-16,20-23,26-36H2,1-3H3,(H2,53,65)(H,54,60)(H,55,62)(H,56,61)(H,57,67)(H,58,66)(H,63,64)(H,69,70)/t37-,39?,40-,41-,42-,43-/m0/s1
InChIKeyVCCJGVMFHJTPLN-HFHCOUQVSA-N
XLogP5.58
TPSA283.50 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds39
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500984.29
LogP ≤ 55.58
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-5-[[6-[[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(3S)-3-methylpentanoyl]amino]-6-oxohexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-(hexadecanoylamino)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 11434614
2-[[(2S)-2-[[5-amino-2-(butanoylamino)-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-[[3-[[3-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-(hexanoylamino)-3-oxopropyl]sulfanylmethyl]-5-propan-2-ylphenyl]methylsulfanyl]propanoic acid
CID 177133735
(2R)-3-phenyl-2-[[(2R)-1-[(2R)-2-[[(2R)-2-(tetradecanoylamino)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 71731836
(2S)-N-benzhydryl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-6-(tetracosanoylamino)hexanoyl]pyrrolidine-2-carboxamide
CID 122192546
(2S)-2-[[(1S)-1-carboxy-4-[[8-[[(2S)-1-[[(2S)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 121462279
(4S)-4-[[1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(3S)-3-[[(2S)-4-amino-2-[[(2S)-2,6-bis(hexadecanoylamino)hexanoyl]amino]-4-oxobutanoyl]amino]-4-[[2-[[(2R)-1-carboxypropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 161449808
(2S)-2-[[2-[[(2S)-1-[(2S)-2-(hexadecanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-(4-hydroxyphenyl)butanoic acid
CID 135254963
2-[[1-carboxy-5-[8-[[2-[[2-[5-(methylamino)pentanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 146505753
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18297262
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]pentanedioic acid
CID 175918080
1-[2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 85165337
(4S)-5-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxo-4-(tetradecanoylamino)pentanoic acid
CID 10555812

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[6-[[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(3S)-3-methylpentanoyl]amino]-6-oxohexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid?
The IUPAC name of (2S)-5-[[6-[[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(3S)-3-methylpentanoyl]amino]-6-oxohexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid (CID 174169125) is (2S)-5-[[6-[[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(3S)-3-methylpentanoyl]amino]-6-oxohexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-[[6-[[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(3S)-3-methylpentanoyl]amino]-6-oxohexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-[[6-[[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(3S)-3-methylpentanoyl]amino]-6-oxohexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCCC(NC(=O)C[C@@H](C)CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(N)=O)C(=O)O.
What is the InChIKey of (2S)-5-[[6-[[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(3S)-3-methylpentanoyl]amino]-6-oxohexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid?
The InChIKey is VCCJGVMFHJTPLN-HFHCOUQVSA-N. The full InChI is InChI=1S/C52H85N7O11/c1-4-6-7-8-9-10-11-12-13-14-15-16-20-28-45(61)56-41(52(69)70)29-31-44(60)54-33-22-21-26-39(55-46(62)35-37(3)5-2)49(66)58-42(36-38-24-18-17-19-25-38)50(67)57-40(30-32-47(63)64)51(68)59-34-23-27-43(59)48(53)65/h17-19,24-25,37,39-43H,4-16,20-23,26-36H2,1-3H3,(H2,53,65)(H,54,60)(H,55,62)(H,56,61)(H,57,67)(H,58,66)(H,63,64)(H,69,70)/t37-,39?,40-,41-,42-,43-/m0/s1.
What are the key properties of (2S)-5-[[6-[[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(3S)-3-methylpentanoyl]amino]-6-oxohexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid?
(2S)-5-[[6-[[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(3S)-3-methylpentanoyl]amino]-6-oxohexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid has a molecular weight of 984.29 g/mol, XLogP of 5.58, 39 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[6-[[(2S)-1-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-[[(3S)-3-methylpentanoyl]amino]-6-oxohexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 174169125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).