(2S)-6-amino-2-[[(2S)-3-[(2S)-2,6-diaminohexanoyl]oxy-2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]propanoyl]amino]hexanoic acid

C69H132N6O11S — CID 87134441

IUPAC(2S)-6-amino-2-[[(2S)-3-[(2S)-2,6-diaminohexanoyl]oxy-2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]propanoyl]amino]hexanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CSC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@@H](COC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C69H132N6O11S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-49-63(76)73-62(67(80)75-61(55-85-69(83)59(72)47-43-45-52-70)66(79)74-60(68(81)82)48-44-46-53-71)57-87-56-58(86-65(78)51-42-39-36-33-30-27-24-21-18-15-12-9-6-3)54-84-64(77)50-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h58-62H,4-57,70-72H2,1-3H3,(H,73,76)(H,74,79)(H,75,80)(H,81,82)/t58-,59+,60+,61+,62+/m1/s1
InChIKeyBCZMDINSRFNMOZ-LNMHUAODSA-N
MW1253.91 g/mol
LogP14.29
Rot. Bonds66

About (2S)-6-amino-2-[[(2S)-3-[(2S)-2,6-diaminohexanoyl]oxy-2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]propanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-3-[(2S)-2,6-diaminohexanoyl]oxy-2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]propanoyl]amino]hexanoic acid (PubChem CID 87134441) has the molecular formula C69H132N6O11S and a molecular weight of 1253.91 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-3-[(2S)-2,6-diaminohexanoyl]oxy-2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]propanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-3-[(2S)-2,6-diaminohexanoyl]oxy-2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]propanoyl]amino]hexanoic acid
PubChem CID87134441
Molecular FormulaC69H132N6O11S
Molecular Weight1253.91 g/mol
Exact Mass1252.97
IUPAC Name(2S)-6-amino-2-[[(2S)-3-[(2S)-2,6-diaminohexanoyl]oxy-2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]propanoyl]amino]hexanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CSC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@@H](COC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C69H132N6O11S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-49-63(76)73-62(67(80)75-61(55-85-69(83)59(72)47-43-45-52-70)66(79)74-60(68(81)82)48-44-46-53-71)57-87-56-58(86-65(78)51-42-39-36-33-30-27-24-21-18-15-12-9-6-3)54-84-64(77)50-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h58-62H,4-57,70-72H2,1-3H3,(H,73,76)(H,74,79)(H,75,80)(H,81,82)/t58-,59+,60+,61+,62+/m1/s1
InChIKeyBCZMDINSRFNMOZ-LNMHUAODSA-N
XLogP14.29
TPSA281.56 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds66
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001253.91
LogP ≤ 514.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-6-amino-2-[[(2S)-3-[(2S)-2,6-diaminohexanoyl]oxy-2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]propanoyl]amino]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]hexanoyl]amino]hexanoic acid
CID 175995693
(2S)-3-[(2R)-2,3-di(decanoyloxy)propyl]sulfanyl-2-(octanoylamino)propanoic acid
CID 57112245
(2R)-3-[(2R)-2,3-di(octadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid
CID 22826109
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid;methane;2,2,2-trifluoroacetic acid
CID 172874830
(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(octadec-9-enoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid
CID 56633677
(2S)-3-[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl]sulfanyl-2-(hexadecanoylamino)propanoic acid
CID 88798870
(2S)-2-[[2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]-4-carboxybutanoyl]-deuterioamino]acetyl]amino]pentanedioic acid
CID 139667927
(2S)-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-[(2R)-3-hexadecanoyloxy-2-hexanoyloxypropyl]sulfanylpropanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 10056377
(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-[[(2S)-2-[[(2R)-2-amino-3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 10328184
(2R)-2-(hexadecanoylamino)-3-[(2S)-2-hexadecanoyloxyoctadecyl]sulfanylpropanoic acid
CID 88721954

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-3-[(2S)-2,6-diaminohexanoyl]oxy-2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]propanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2S)-3-[(2S)-2,6-diaminohexanoyl]oxy-2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]propanoyl]amino]hexanoic acid (CID 87134441) is (2S)-6-amino-2-[[(2S)-3-[(2S)-2,6-diaminohexanoyl]oxy-2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]propanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-3-[(2S)-2,6-diaminohexanoyl]oxy-2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]propanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-3-[(2S)-2,6-diaminohexanoyl]oxy-2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]propanoyl]amino]hexanoic acid is CCCCCCCCCCCCCCCC(=O)N[C@@H](CSC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@@H](COC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[(2S)-3-[(2S)-2,6-diaminohexanoyl]oxy-2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]propanoyl]amino]hexanoic acid?
The InChIKey is BCZMDINSRFNMOZ-LNMHUAODSA-N. The full InChI is InChI=1S/C69H132N6O11S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-49-63(76)73-62(67(80)75-61(55-85-69(83)59(72)47-43-45-52-70)66(79)74-60(68(81)82)48-44-46-53-71)57-87-56-58(86-65(78)51-42-39-36-33-30-27-24-21-18-15-12-9-6-3)54-84-64(77)50-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h58-62H,4-57,70-72H2,1-3H3,(H,73,76)(H,74,79)(H,75,80)(H,81,82)/t58-,59+,60+,61+,62+/m1/s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-3-[(2S)-2,6-diaminohexanoyl]oxy-2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]propanoyl]amino]hexanoic acid?
(2S)-6-amino-2-[[(2S)-3-[(2S)-2,6-diaminohexanoyl]oxy-2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]propanoyl]amino]hexanoic acid has a molecular weight of 1253.91 g/mol, XLogP of 14.29, 66 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2S)-3-[(2S)-2,6-diaminohexanoyl]oxy-2-[[(2R)-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]propanoyl]amino]hexanoic acid is sourced from PubChem (CID 87134441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).