(2R)-3-[[(2R)-2-carboxy-2-[[4-(octadecanoylamino)benzoyl]amino]ethyl]disulfanyl]-2-[[4-(octadecanoylamino)benzoyl]amino]propanoic acid

C56H90N4O8S2 — CID 139811762

IUPAC(2R)-3-[[(2R)-2-carboxy-2-[[4-(octadecanoylamino)benzoyl]amino]ethyl]disulfanyl]-2-[[4-(octadecanoylamino)benzoyl]amino]propanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)N[C@@H](CSSC[C@H](NC(=O)c2ccc(NC(=O)CCCCCCCCCCCCCCCCC)cc2)C(=O)O)C(=O)O)cc1
InChIInChI=1S/C56H90N4O8S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-51(61)57-47-39-35-45(36-40-47)53(63)59-49(55(65)66)43-69-70-44-50(56(67)68)60-54(64)46-37-41-48(42-38-46)58-52(62)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-42,49-50H,3-34,43-44H2,1-2H3,(H,57,61)(H,58,62)(H,59,63)(H,60,64)(H,65,66)(H,67,68)/t49-,50-/m0/s1
InChIKeyUUGYTOFUUQSMQL-WLTNIFSVSA-N
MW1011.49 g/mol
LogP14.53
Rot. Bonds45

About (2R)-3-[[(2R)-2-carboxy-2-[[4-(octadecanoylamino)benzoyl]amino]ethyl]disulfanyl]-2-[[4-(octadecanoylamino)benzoyl]amino]propanoic acid

(2R)-3-[[(2R)-2-carboxy-2-[[4-(octadecanoylamino)benzoyl]amino]ethyl]disulfanyl]-2-[[4-(octadecanoylamino)benzoyl]amino]propanoic acid (PubChem CID 139811762) has the molecular formula C56H90N4O8S2 and a molecular weight of 1011.49 g/mol. Its IUPAC name is (2R)-3-[[(2R)-2-carboxy-2-[[4-(octadecanoylamino)benzoyl]amino]ethyl]disulfanyl]-2-[[4-(octadecanoylamino)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-[[(2R)-2-carboxy-2-[[4-(octadecanoylamino)benzoyl]amino]ethyl]disulfanyl]-2-[[4-(octadecanoylamino)benzoyl]amino]propanoic acid
PubChem CID139811762
Molecular FormulaC56H90N4O8S2
Molecular Weight1011.49 g/mol
Exact Mass1010.62
IUPAC Name(2R)-3-[[(2R)-2-carboxy-2-[[4-(octadecanoylamino)benzoyl]amino]ethyl]disulfanyl]-2-[[4-(octadecanoylamino)benzoyl]amino]propanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)N[C@@H](CSSC[C@H](NC(=O)c2ccc(NC(=O)CCCCCCCCCCCCCCCCC)cc2)C(=O)O)C(=O)O)cc1
InChIInChI=1S/C56H90N4O8S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-51(61)57-47-39-35-45(36-40-47)53(63)59-49(55(65)66)43-69-70-44-50(56(67)68)60-54(64)46-37-41-48(42-38-46)58-52(62)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-42,49-50H,3-34,43-44H2,1-2H3,(H,57,61)(H,58,62)(H,59,63)(H,60,64)(H,65,66)(H,67,68)/t49-,50-/m0/s1
InChIKeyUUGYTOFUUQSMQL-WLTNIFSVSA-N
XLogP14.53
TPSA191.00 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds45
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001011.49
LogP ≤ 514.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R)-3-[[(2R)-2-carboxy-2-[[4-(octadecanoylamino)benzoyl]amino]ethyl]disulfanyl]-2-[[4-(octadecanoylamino)benzoyl]amino]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

3-[[2-carboxy-2-(decanoylamino)ethyl]disulfanyl]-2-(decanoylamino)propanoic acid
CID 23185098
(2R)-3-[[(2R)-2-carboxy-2-(octanoylamino)ethyl]disulfanyl]-2-(octanoylamino)propanoic acid
CID 21124886
4-(dodecanoylamino)-N-phenylbenzamide
CID 5109500
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
N-[4-(heptanoylamino)phenyl]benzamide
CID 54789055
2-[[4-[3-[2,3-di(hexadecanoyloxy)propylsulfanyl]propanoylamino]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22418575
N-[(2S)-1-amino-4-hydroxy-3-oxobutan-2-yl]-4-[2-[4-(heptanoylamino)phenyl]ethynyl]benzamide
CID 58343206
N,N'-bis[4-(butan-2-ylcarbamoyl)phenyl]decanediamide
CID 17201350
N-[4-[(octanoylamino)carbamoyl]phenyl]pentanamide
CID 4958829
4-(decanoylamino)-N-nonylbenzamide
CID 3464563
N-[4-[(hexanoylamino)carbamoyl]phenyl]pentanamide
CID 4953980
4-(hexanoylamino)-N-propylbenzamide
CID 17218821

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[(2R)-2-carboxy-2-[[4-(octadecanoylamino)benzoyl]amino]ethyl]disulfanyl]-2-[[4-(octadecanoylamino)benzoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-[[(2R)-2-carboxy-2-[[4-(octadecanoylamino)benzoyl]amino]ethyl]disulfanyl]-2-[[4-(octadecanoylamino)benzoyl]amino]propanoic acid (CID 139811762) is (2R)-3-[[(2R)-2-carboxy-2-[[4-(octadecanoylamino)benzoyl]amino]ethyl]disulfanyl]-2-[[4-(octadecanoylamino)benzoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-[[(2R)-2-carboxy-2-[[4-(octadecanoylamino)benzoyl]amino]ethyl]disulfanyl]-2-[[4-(octadecanoylamino)benzoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-[[(2R)-2-carboxy-2-[[4-(octadecanoylamino)benzoyl]amino]ethyl]disulfanyl]-2-[[4-(octadecanoylamino)benzoyl]amino]propanoic acid is CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)N[C@@H](CSSC[C@H](NC(=O)c2ccc(NC(=O)CCCCCCCCCCCCCCCCC)cc2)C(=O)O)C(=O)O)cc1.
What is the InChIKey of (2R)-3-[[(2R)-2-carboxy-2-[[4-(octadecanoylamino)benzoyl]amino]ethyl]disulfanyl]-2-[[4-(octadecanoylamino)benzoyl]amino]propanoic acid?
The InChIKey is UUGYTOFUUQSMQL-WLTNIFSVSA-N. The full InChI is InChI=1S/C56H90N4O8S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-51(61)57-47-39-35-45(36-40-47)53(63)59-49(55(65)66)43-69-70-44-50(56(67)68)60-54(64)46-37-41-48(42-38-46)58-52(62)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-42,49-50H,3-34,43-44H2,1-2H3,(H,57,61)(H,58,62)(H,59,63)(H,60,64)(H,65,66)(H,67,68)/t49-,50-/m0/s1.
What are the key properties of (2R)-3-[[(2R)-2-carboxy-2-[[4-(octadecanoylamino)benzoyl]amino]ethyl]disulfanyl]-2-[[4-(octadecanoylamino)benzoyl]amino]propanoic acid?
(2R)-3-[[(2R)-2-carboxy-2-[[4-(octadecanoylamino)benzoyl]amino]ethyl]disulfanyl]-2-[[4-(octadecanoylamino)benzoyl]amino]propanoic acid has a molecular weight of 1011.49 g/mol, XLogP of 14.53, 45 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[(2R)-2-carboxy-2-[[4-(octadecanoylamino)benzoyl]amino]ethyl]disulfanyl]-2-[[4-(octadecanoylamino)benzoyl]amino]propanoic acid is sourced from PubChem (CID 139811762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).