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

C64H126N12O11S — CID 155523426

IUPAC(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2R)-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]-2-(tetradecylcarbamoylamino)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
SMILESCCCCCCCCCCCCCCCCOC(=O)NCCSC[C@H](NC(=O)NCCCCCCCCCCCCCC)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/C64H126N12O11S/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-36-47-87-64(86)70-46-48-88-50-56(76-63(85)69-45-35-25-23-21-19-16-14-12-10-8-6-4-2)61(82)75-55(49-77)60(81)73-52(38-28-32-42-66)58(79)71-51(37-27-31-41-65)57(78)72-53(39-29-33-43-67)59(80)74-54(62(83)84)40-30-34-44-68/h51-56,77H,3-50,65-68H2,1-2H3,(H,70,86)(H,71,79)(H,72,78)(H,73,81)(H,74,80)(H,75,82)(H,83,84)(H2,69,76,85)/t51-,52-,53-,54-,55+,56-/m0/s1
InChIKeyZGVJKYKTGQXRAH-XQLYAWKKSA-N
MW1271.85 g/mol
LogP7.31
Rot. Bonds62

About (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2R)-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]-2-(tetradecylcarbamoylamino)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)-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]-2-(tetradecylcarbamoylamino)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid (PubChem CID 155523426) has the molecular formula C64H126N12O11S and a molecular weight of 1271.85 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)-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]-2-(tetradecylcarbamoylamino)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)-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]-2-(tetradecylcarbamoylamino)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
PubChem CID155523426
Molecular FormulaC64H126N12O11S
Molecular Weight1271.85 g/mol
Exact Mass1270.94
IUPAC Name(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2R)-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]-2-(tetradecylcarbamoylamino)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
SMILESCCCCCCCCCCCCCCCCOC(=O)NCCSC[C@H](NC(=O)NCCCCCCCCCCCCCC)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/C64H126N12O11S/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-36-47-87-64(86)70-46-48-88-50-56(76-63(85)69-45-35-25-23-21-19-16-14-12-10-8-6-4-2)61(82)75-55(49-77)60(81)73-52(38-28-32-42-66)58(79)71-51(37-27-31-41-65)57(78)72-53(39-29-33-43-67)59(80)74-54(62(83)84)40-30-34-44-68/h51-56,77H,3-50,65-68H2,1-2H3,(H,70,86)(H,71,79)(H,72,78)(H,73,81)(H,74,80)(H,75,82)(H,83,84)(H2,69,76,85)/t51-,52-,53-,54-,55+,56-/m0/s1
InChIKeyZGVJKYKTGQXRAH-XQLYAWKKSA-N
XLogP7.31
TPSA386.57 Ų
H-Bond Donors14
H-Bond Acceptors15
Rotatable Bonds62
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001271.85
LogP ≤ 57.31
H-Bond Donors ≤ 514
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)-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]-2-(tetradecylcarbamoylamino)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid with MolForge

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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)-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]-2-(tetradecylcarbamoylamino)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)-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]-2-(tetradecylcarbamoylamino)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid (CID 155523426) is (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2R)-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]-2-(tetradecylcarbamoylamino)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)-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]-2-(tetradecylcarbamoylamino)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)-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]-2-(tetradecylcarbamoylamino)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid is CCCCCCCCCCCCCCCCOC(=O)NCCSC[C@H](NC(=O)NCCCCCCCCCCCCCC)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)-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]-2-(tetradecylcarbamoylamino)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid?
The InChIKey is ZGVJKYKTGQXRAH-XQLYAWKKSA-N. The full InChI is InChI=1S/C64H126N12O11S/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-36-47-87-64(86)70-46-48-88-50-56(76-63(85)69-45-35-25-23-21-19-16-14-12-10-8-6-4-2)61(82)75-55(49-77)60(81)73-52(38-28-32-42-66)58(79)71-51(37-27-31-41-65)57(78)72-53(39-29-33-43-67)59(80)74-54(62(83)84)40-30-34-44-68/h51-56,77H,3-50,65-68H2,1-2H3,(H,70,86)(H,71,79)(H,72,78)(H,73,81)(H,74,80)(H,75,82)(H,83,84)(H2,69,76,85)/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)-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]-2-(tetradecylcarbamoylamino)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)-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]-2-(tetradecylcarbamoylamino)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid has a molecular weight of 1271.85 g/mol, XLogP of 7.31, 62 rotatable bonds, 14 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)-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]-2-(tetradecylcarbamoylamino)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid is sourced from PubChem (CID 155523426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).