(4R)-5-amino-4-[[(2S)-2-[[2-(decanoylamino)-3-sulfanylpropanoyl]-[(2R)-2,3-di(octanoyloxy)propyl]amino]propanoyl]amino]-5-oxopentanoic acid

C40H72N4O10S — CID 88723789

IUPAC(4R)-5-amino-4-[[(2S)-2-[[2-(decanoylamino)-3-sulfanylpropanoyl]-[(2R)-2,3-di(octanoyloxy)propyl]amino]propanoyl]amino]-5-oxopentanoic acid
SMILESCCCCCCCCCC(=O)NC(CS)C(=O)N(C[C@H](COC(=O)CCCCCCC)OC(=O)CCCCCCC)[C@@H](C)C(=O)N[C@H](CCC(=O)O)C(N)=O
InChIInChI=1S/C40H72N4O10S/c1-5-8-11-14-15-18-19-22-34(45)42-33(29-55)40(52)44(30(4)39(51)43-32(38(41)50)25-26-35(46)47)27-31(54-37(49)24-21-17-13-10-7-3)28-53-36(48)23-20-16-12-9-6-2/h30-33,55H,5-29H2,1-4H3,(H2,41,50)(H,42,45)(H,43,51)(H,46,47)/t30-,31+,32+,33?/m0/s1
InChIKeyQTWQZRXFTSBBFF-UKMVECHMSA-N
MW801.10 g/mol
LogP5.77
Rot. Bonds35

About (4R)-5-amino-4-[[(2S)-2-[[2-(decanoylamino)-3-sulfanylpropanoyl]-[(2R)-2,3-di(octanoyloxy)propyl]amino]propanoyl]amino]-5-oxopentanoic acid

(4R)-5-amino-4-[[(2S)-2-[[2-(decanoylamino)-3-sulfanylpropanoyl]-[(2R)-2,3-di(octanoyloxy)propyl]amino]propanoyl]amino]-5-oxopentanoic acid (PubChem CID 88723789) has the molecular formula C40H72N4O10S and a molecular weight of 801.10 g/mol. Its IUPAC name is (4R)-5-amino-4-[[(2S)-2-[[2-(decanoylamino)-3-sulfanylpropanoyl]-[(2R)-2,3-di(octanoyloxy)propyl]amino]propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4R)-5-amino-4-[[(2S)-2-[[2-(decanoylamino)-3-sulfanylpropanoyl]-[(2R)-2,3-di(octanoyloxy)propyl]amino]propanoyl]amino]-5-oxopentanoic acid
PubChem CID88723789
Molecular FormulaC40H72N4O10S
Molecular Weight801.10 g/mol
Exact Mass800.50
IUPAC Name(4R)-5-amino-4-[[(2S)-2-[[2-(decanoylamino)-3-sulfanylpropanoyl]-[(2R)-2,3-di(octanoyloxy)propyl]amino]propanoyl]amino]-5-oxopentanoic acid
SMILESCCCCCCCCCC(=O)NC(CS)C(=O)N(C[C@H](COC(=O)CCCCCCC)OC(=O)CCCCCCC)[C@@H](C)C(=O)N[C@H](CCC(=O)O)C(N)=O
InChIInChI=1S/C40H72N4O10S/c1-5-8-11-14-15-18-19-22-34(45)42-33(29-55)40(52)44(30(4)39(51)43-32(38(41)50)25-26-35(46)47)27-31(54-37(49)24-21-17-13-10-7-3)28-53-36(48)23-20-16-12-9-6-2/h30-33,55H,5-29H2,1-4H3,(H2,41,50)(H,42,45)(H,43,51)(H,46,47)/t30-,31+,32+,33?/m0/s1
InChIKeyQTWQZRXFTSBBFF-UKMVECHMSA-N
XLogP5.77
TPSA211.50 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds35
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.10
LogP ≤ 55.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (4R)-5-amino-4-[[(2S)-2-[[2-(decanoylamino)-3-sulfanylpropanoyl]-[(2R)-2,3-di(octanoyloxy)propyl]amino]propanoyl]amino]-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-5-amino-4-[2-[[(2R)-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]butanoylamino]-5-oxopentanoic acid
CID 130294945
(2S)-2-[[2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(tetradecanoylamino)propanoyl]amino]acetyl]amino]pentanedioic acid
CID 10486302
(2R)-3-[(2R)-2,3-di(octadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid
CID 22826109
(2S)-3-[(2R)-2,3-di(decanoyloxy)propyl]sulfanyl-2-(octanoylamino)propanoic acid
CID 57112245
(2R)-2-[2,3-di(dodecanoyloxy)propylamino]-3-sulfanylpropanoic acid
CID 175718608
(4R)-5-amino-5-oxo-4-[[(2S)-2-(7-oxoundecanoylamino)propanoyl]amino]pentanoic acid
CID 10453547
(4S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid
CID 46865227
butanedioic acid;2,3-di(hexadecanoyloxy)propyl hexadecanoate
CID 174783024
[(2S)-2-hexadecanoyloxy-3-sulfanylpropyl] hexadecanoate
CID 102060620
2,3-di(dodecanoyloxy)propyl dodecanoate;dodecanoic acid
CID 161443487
bis(2-methylpropanamide);(2S)-2-(octanoylamino)pentanedioic acid
CID 157237897
4-[(2R)-2,3-di(octadecanoyloxy)propoxy]-4-oxobutanoic acid
CID 166038716

Frequently Asked Questions

What is the IUPAC name of (4R)-5-amino-4-[[(2S)-2-[[2-(decanoylamino)-3-sulfanylpropanoyl]-[(2R)-2,3-di(octanoyloxy)propyl]amino]propanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4R)-5-amino-4-[[(2S)-2-[[2-(decanoylamino)-3-sulfanylpropanoyl]-[(2R)-2,3-di(octanoyloxy)propyl]amino]propanoyl]amino]-5-oxopentanoic acid (CID 88723789) is (4R)-5-amino-4-[[(2S)-2-[[2-(decanoylamino)-3-sulfanylpropanoyl]-[(2R)-2,3-di(octanoyloxy)propyl]amino]propanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4R)-5-amino-4-[[(2S)-2-[[2-(decanoylamino)-3-sulfanylpropanoyl]-[(2R)-2,3-di(octanoyloxy)propyl]amino]propanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4R)-5-amino-4-[[(2S)-2-[[2-(decanoylamino)-3-sulfanylpropanoyl]-[(2R)-2,3-di(octanoyloxy)propyl]amino]propanoyl]amino]-5-oxopentanoic acid is CCCCCCCCCC(=O)NC(CS)C(=O)N(C[C@H](COC(=O)CCCCCCC)OC(=O)CCCCCCC)[C@@H](C)C(=O)N[C@H](CCC(=O)O)C(N)=O.
What is the InChIKey of (4R)-5-amino-4-[[(2S)-2-[[2-(decanoylamino)-3-sulfanylpropanoyl]-[(2R)-2,3-di(octanoyloxy)propyl]amino]propanoyl]amino]-5-oxopentanoic acid?
The InChIKey is QTWQZRXFTSBBFF-UKMVECHMSA-N. The full InChI is InChI=1S/C40H72N4O10S/c1-5-8-11-14-15-18-19-22-34(45)42-33(29-55)40(52)44(30(4)39(51)43-32(38(41)50)25-26-35(46)47)27-31(54-37(49)24-21-17-13-10-7-3)28-53-36(48)23-20-16-12-9-6-2/h30-33,55H,5-29H2,1-4H3,(H2,41,50)(H,42,45)(H,43,51)(H,46,47)/t30-,31+,32+,33?/m0/s1.
What are the key properties of (4R)-5-amino-4-[[(2S)-2-[[2-(decanoylamino)-3-sulfanylpropanoyl]-[(2R)-2,3-di(octanoyloxy)propyl]amino]propanoyl]amino]-5-oxopentanoic acid?
(4R)-5-amino-4-[[(2S)-2-[[2-(decanoylamino)-3-sulfanylpropanoyl]-[(2R)-2,3-di(octanoyloxy)propyl]amino]propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 801.10 g/mol, XLogP of 5.77, 35 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-amino-4-[[(2S)-2-[[2-(decanoylamino)-3-sulfanylpropanoyl]-[(2R)-2,3-di(octanoyloxy)propyl]amino]propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 88723789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).