(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2R)-2-(hexadecanoylamino)-3-(2-hexadecanoyloxyethylsulfanyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid

C64H124N10O11S — CID 155547619

IUPAC(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2R)-2-(hexadecanoylamino)-3-(2-hexadecanoyloxyethylsulfanyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CSCCOC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C64H124N10O11S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-41-57(76)69-56(50-86-48-47-85-58(77)42-28-26-24-22-20-18-16-14-12-10-8-6-4-2)63(82)74-55(49-75)62(81)72-52(38-30-34-44-66)60(79)70-51(37-29-33-43-65)59(78)71-53(39-31-35-45-67)61(80)73-54(64(83)84)40-32-36-46-68/h51-56,75H,3-50,65-68H2,1-2H3,(H,69,76)(H,70,79)(H,71,78)(H,72,81)(H,73,80)(H,74,82)(H,83,84)/t51-,52-,53-,54-,55+,56-/m0/s1
InChIKeyPEXCYRSXHVGUFP-XQLYAWKKSA-N
MW1241.82 g/mol
LogP7.73
Rot. Bonds62

About (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2R)-2-(hexadecanoylamino)-3-(2-hexadecanoyloxyethylsulfanyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2R)-2-(hexadecanoylamino)-3-(2-hexadecanoyloxyethylsulfanyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid (PubChem CID 155547619) has the molecular formula C64H124N10O11S and a molecular weight of 1241.82 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2R)-2-(hexadecanoylamino)-3-(2-hexadecanoyloxyethylsulfanyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2R)-2-(hexadecanoylamino)-3-(2-hexadecanoyloxyethylsulfanyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
PubChem CID155547619
Molecular FormulaC64H124N10O11S
Molecular Weight1241.82 g/mol
Exact Mass1240.92
IUPAC Name(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2R)-2-(hexadecanoylamino)-3-(2-hexadecanoyloxyethylsulfanyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CSCCOC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C64H124N10O11S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-41-57(76)69-56(50-86-48-47-85-58(77)42-28-26-24-22-20-18-16-14-12-10-8-6-4-2)63(82)74-55(49-75)62(81)72-52(38-30-34-44-66)60(79)70-51(37-29-33-43-65)59(78)71-53(39-31-35-45-67)61(80)73-54(64(83)84)40-32-36-46-68/h51-56,75H,3-50,65-68H2,1-2H3,(H,69,76)(H,70,79)(H,71,78)(H,72,81)(H,73,80)(H,74,82)(H,83,84)/t51-,52-,53-,54-,55+,56-/m0/s1
InChIKeyPEXCYRSXHVGUFP-XQLYAWKKSA-N
XLogP7.73
TPSA362.51 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds62
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001241.82
LogP ≤ 57.73
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2R)-2-(hexadecanoylamino)-3-(2-hexadecanoyloxyethylsulfanyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2R)-2-(hexadecanoylamino)-3-(2-hexadecanoyloxyethylsulfanyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2R)-2-(hexadecanoylamino)-3-(2-hexadecanoyloxyethylsulfanyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid (CID 155547619) is (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2R)-2-(hexadecanoylamino)-3-(2-hexadecanoyloxyethylsulfanyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2R)-2-(hexadecanoylamino)-3-(2-hexadecanoyloxyethylsulfanyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2R)-2-(hexadecanoylamino)-3-(2-hexadecanoyloxyethylsulfanyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid is CCCCCCCCCCCCCCCC(=O)N[C@@H](CSCCOC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2R)-2-(hexadecanoylamino)-3-(2-hexadecanoyloxyethylsulfanyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid?
The InChIKey is PEXCYRSXHVGUFP-XQLYAWKKSA-N. The full InChI is InChI=1S/C64H124N10O11S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-41-57(76)69-56(50-86-48-47-85-58(77)42-28-26-24-22-20-18-16-14-12-10-8-6-4-2)63(82)74-55(49-75)62(81)72-52(38-30-34-44-66)60(79)70-51(37-29-33-43-65)59(78)71-53(39-31-35-45-67)61(80)73-54(64(83)84)40-32-36-46-68/h51-56,75H,3-50,65-68H2,1-2H3,(H,69,76)(H,70,79)(H,71,78)(H,72,81)(H,73,80)(H,74,82)(H,83,84)/t51-,52-,53-,54-,55+,56-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2R)-2-(hexadecanoylamino)-3-(2-hexadecanoyloxyethylsulfanyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid?
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2R)-2-(hexadecanoylamino)-3-(2-hexadecanoyloxyethylsulfanyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid has a molecular weight of 1241.82 g/mol, XLogP of 7.73, 62 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2R)-2-(hexadecanoylamino)-3-(2-hexadecanoyloxyethylsulfanyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid is sourced from PubChem (CID 155547619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).