(2S)-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-2-(tetradecanoylamino)propanoic acid

C61H118N12O11S — CID 11579048

IUPAC(2S)-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-2-(tetradecanoylamino)propanoic acid
SMILESCCCCCCCCCCCCCC(=O)N[C@@H](CSC[C@@H](NC(=O)CCCCCCCCCCCCC)C(=O)O)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(N)=O
InChIInChI=1S/C61H118N12O11S/c1-3-5-7-9-11-13-15-17-19-21-23-37-53(75)67-51(44-85-45-52(61(83)84)68-54(76)38-24-22-20-18-16-14-12-10-8-6-4-2)60(82)73-50(43-74)59(81)72-49(36-28-32-42-65)58(80)71-48(35-27-31-41-64)57(79)70-47(34-26-30-40-63)56(78)69-46(55(66)77)33-25-29-39-62/h46-52,74H,3-45,62-65H2,1-2H3,(H2,66,77)(H,67,75)(H,68,76)(H,69,78)(H,70,79)(H,71,80)(H,72,81)(H,73,82)(H,83,84)/t46-,47-,48-,49-,50-,51-,52+/m0/s1
InChIKeyIMOWHZUAUZNFBT-ROBDFGABSA-N
MW1227.75 g/mol
LogP4.59
Rot. Bonds59

About (2S)-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-2-(tetradecanoylamino)propanoic acid

(2S)-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-2-(tetradecanoylamino)propanoic acid (PubChem CID 11579048) has the molecular formula C61H118N12O11S and a molecular weight of 1227.75 g/mol. Its IUPAC name is (2S)-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-2-(tetradecanoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-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-2-(tetradecanoylamino)propanoic acid
PubChem CID11579048
Molecular FormulaC61H118N12O11S
Molecular Weight1227.75 g/mol
Exact Mass1226.88
IUPAC Name(2S)-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-2-(tetradecanoylamino)propanoic acid
SMILESCCCCCCCCCCCCCC(=O)N[C@@H](CSC[C@@H](NC(=O)CCCCCCCCCCCCC)C(=O)O)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(N)=O
InChIInChI=1S/C61H118N12O11S/c1-3-5-7-9-11-13-15-17-19-21-23-37-53(75)67-51(44-85-45-52(61(83)84)68-54(76)38-24-22-20-18-16-14-12-10-8-6-4-2)60(82)73-50(43-74)59(81)72-49(36-28-32-42-65)58(80)71-48(35-27-31-41-64)57(79)70-47(34-26-30-40-63)56(78)69-46(55(66)77)33-25-29-39-62/h46-52,74H,3-45,62-65H2,1-2H3,(H2,66,77)(H,67,75)(H,68,76)(H,69,78)(H,70,79)(H,71,80)(H,72,81)(H,73,82)(H,83,84)/t46-,47-,48-,49-,50-,51-,52+/m0/s1
InChIKeyIMOWHZUAUZNFBT-ROBDFGABSA-N
XLogP4.59
TPSA408.40 Ų
H-Bond Donors14
H-Bond Acceptors15
Rotatable Bonds59
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001227.75
LogP ≤ 54.59
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2S)-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-2-(tetradecanoylamino)propanoic 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

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CID 57384787
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Pam2csk4
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CID 10123773
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CID 44345683
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2R)-2-(hexadecanoylamino)-3-[2-(hexadecoxycarbonylamino)ethylsulfanyl]propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
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CID 15940320
(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
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-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-2-(tetradecanoylamino)propanoic acid?
The IUPAC name of (2S)-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-2-(tetradecanoylamino)propanoic acid (CID 11579048) is (2S)-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-2-(tetradecanoylamino)propanoic acid.
What is the SMILES notation for (2S)-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-2-(tetradecanoylamino)propanoic acid?
The canonical SMILES for (2S)-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-2-(tetradecanoylamino)propanoic acid is CCCCCCCCCCCCCC(=O)N[C@@H](CSC[C@@H](NC(=O)CCCCCCCCCCCCC)C(=O)O)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(N)=O.
What is the InChIKey of (2S)-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-2-(tetradecanoylamino)propanoic acid?
The InChIKey is IMOWHZUAUZNFBT-ROBDFGABSA-N. The full InChI is InChI=1S/C61H118N12O11S/c1-3-5-7-9-11-13-15-17-19-21-23-37-53(75)67-51(44-85-45-52(61(83)84)68-54(76)38-24-22-20-18-16-14-12-10-8-6-4-2)60(82)73-50(43-74)59(81)72-49(36-28-32-42-65)58(80)71-48(35-27-31-41-64)57(79)70-47(34-26-30-40-63)56(78)69-46(55(66)77)33-25-29-39-62/h46-52,74H,3-45,62-65H2,1-2H3,(H2,66,77)(H,67,75)(H,68,76)(H,69,78)(H,70,79)(H,71,80)(H,72,81)(H,73,82)(H,83,84)/t46-,47-,48-,49-,50-,51-,52+/m0/s1.
What are the key properties of (2S)-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-2-(tetradecanoylamino)propanoic acid?
(2S)-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-2-(tetradecanoylamino)propanoic acid has a molecular weight of 1227.75 g/mol, XLogP of 4.59, 59 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-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-2-(tetradecanoylamino)propanoic acid is sourced from PubChem (CID 11579048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).