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

C65H127N11O11S — CID 175038384

IUPAC(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-(hexadecanoylamino)-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
SMILESCCCCCCCCCCCCCCCCOC(=O)NCCSC[C@@H](NC(=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/C65H127N11O11S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-37-48-87-65(86)70-47-49-88-51-57(71-58(78)42-28-26-24-22-20-18-16-14-12-10-8-6-4-2)63(83)76-56(50-77)62(82)74-53(39-30-34-44-67)60(80)72-52(38-29-33-43-66)59(79)73-54(40-31-35-45-68)61(81)75-55(64(84)85)41-32-36-46-69/h52-57,77H,3-51,66-69H2,1-2H3,(H,70,86)(H,71,78)(H,72,80)(H,73,79)(H,74,82)(H,75,81)(H,76,83)(H,84,85)/t52-,53-,54-,55-,56+,57+/m0/s1
InChIKeyIVPCAGDUNGUTBP-RKDHYDKDSA-N
MW1270.86 g/mol
LogP7.91
Rot. Bonds63

About (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-(hexadecanoylamino)-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]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-[[(2S)-2-(hexadecanoylamino)-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid (PubChem CID 175038384) has the molecular formula C65H127N11O11S and a molecular weight of 1270.86 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-(hexadecanoylamino)-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]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-[[(2S)-2-(hexadecanoylamino)-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
PubChem CID175038384
Molecular FormulaC65H127N11O11S
Molecular Weight1270.86 g/mol
Exact Mass1269.94
IUPAC Name(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-(hexadecanoylamino)-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
SMILESCCCCCCCCCCCCCCCCOC(=O)NCCSC[C@@H](NC(=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/C65H127N11O11S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-37-48-87-65(86)70-47-49-88-51-57(71-58(78)42-28-26-24-22-20-18-16-14-12-10-8-6-4-2)63(83)76-56(50-77)62(82)74-53(39-30-34-44-67)60(80)72-52(38-29-33-43-66)59(79)73-54(40-31-35-45-68)61(81)75-55(64(84)85)41-32-36-46-69/h52-57,77H,3-51,66-69H2,1-2H3,(H,70,86)(H,71,78)(H,72,80)(H,73,79)(H,74,82)(H,75,81)(H,76,83)(H,84,85)/t52-,53-,54-,55-,56+,57+/m0/s1
InChIKeyIVPCAGDUNGUTBP-RKDHYDKDSA-N
XLogP7.91
TPSA374.54 Ų
H-Bond Donors13
H-Bond Acceptors15
Rotatable Bonds63
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001270.86
LogP ≤ 57.91
H-Bond Donors ≤ 513
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-[[(2S)-2-(hexadecanoylamino)-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]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

Related Compounds

(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-(hexadecanoylamino)-3-[2-(tetradecoxycarbonylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 175039087
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoic acid
CID 175038630
6-amino-2-[[6-amino-2-[[6-amino-2-[[6-amino-2-[[2-[[3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]-2-(hexadecylamino)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 175044888
N-[(2S)-4-[(2R)-3-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-(dodecanoylamino)-3-oxopropyl]sulfanyl-1-(hexadecylamino)-1-oxobutan-2-yl]dodecanamide
CID 11600640
N-[(2R)-3-[(2R)-3-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxo-2-(tetradecanoylamino)propyl]sulfanyl-1-(hexylamino)-1-oxopropan-2-yl]tetradecanamide
CID 11535500
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 53323362
methyl 2-[[2-acetamido-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate
CID 123879744
methyl (2S)-2-[[(2R)-2-acetamido-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoate
CID 71764839
6-amino-2-[5-[[6-amino-2-(hexadecanoylamino)hexanoyl]amino]pentanoylamino]hexanoic acid
CID 24967835
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-(octadecanoylamino)-3-sulfanylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 175795913
6-amino-2-(nonanoylamino)hexanoic acid
CID 22722100
(2S)-6-amino-2-(heptadecanoylamino)hexanoic acid
CID 171116907

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-[[(2S)-2-(hexadecanoylamino)-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]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-[[(2S)-2-(hexadecanoylamino)-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid (CID 175038384) is (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-(hexadecanoylamino)-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]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-[[(2S)-2-(hexadecanoylamino)-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]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-[[(2S)-2-(hexadecanoylamino)-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid is CCCCCCCCCCCCCCCCOC(=O)NCCSC[C@@H](NC(=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-[[(2S)-2-(hexadecanoylamino)-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid?
The InChIKey is IVPCAGDUNGUTBP-RKDHYDKDSA-N. The full InChI is InChI=1S/C65H127N11O11S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-37-48-87-65(86)70-47-49-88-51-57(71-58(78)42-28-26-24-22-20-18-16-14-12-10-8-6-4-2)63(83)76-56(50-77)62(82)74-53(39-30-34-44-67)60(80)72-52(38-29-33-43-66)59(79)73-54(40-31-35-45-68)61(81)75-55(64(84)85)41-32-36-46-69/h52-57,77H,3-51,66-69H2,1-2H3,(H,70,86)(H,71,78)(H,72,80)(H,73,79)(H,74,82)(H,75,81)(H,76,83)(H,84,85)/t52-,53-,54-,55-,56+,57+/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-[[(2S)-2-(hexadecanoylamino)-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]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-[[(2S)-2-(hexadecanoylamino)-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid has a molecular weight of 1270.86 g/mol, XLogP of 7.91, 63 rotatable bonds, 13 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-[[(2S)-2-(hexadecanoylamino)-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid is sourced from PubChem (CID 175038384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).