(2S)-N-[(2S)-5-acetamido-1-amino-1-oxopentan-2-yl]-2-[[(2S)-2,5-diacetamidopentanoyl]amino]-6-(ethanethioylamino)hexanamide

C24H43N7O6S — CID 46871955

IUPAC(2S)-N-[(2S)-5-acetamido-1-amino-1-oxopentan-2-yl]-2-[[(2S)-2,5-diacetamidopentanoyl]amino]-6-(ethanethioylamino)hexanamide
SMILESCC(=O)NCCC[C@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCNC(C)=O)NC(C)=O)C(N)=O
InChIInChI=1S/C24H43N7O6S/c1-15(32)26-13-7-10-19(22(25)35)30-24(37)21(9-5-6-12-28-18(4)38)31-23(36)20(29-17(3)34)11-8-14-27-16(2)33/h19-21H,5-14H2,1-4H3,(H2,25,35)(H,26,32)(H,27,33)(H,28,38)(H,29,34)(H,30,37)(H,31,36)/t19-,20-,21-/m0/s1
InChIKeyNLKWCCCQTZUFSF-ACRUOGEOSA-N
MW557.72 g/mol
LogP-1.11
Rot. Bonds19

About (2S)-N-[(2S)-5-acetamido-1-amino-1-oxopentan-2-yl]-2-[[(2S)-2,5-diacetamidopentanoyl]amino]-6-(ethanethioylamino)hexanamide

(2S)-N-[(2S)-5-acetamido-1-amino-1-oxopentan-2-yl]-2-[[(2S)-2,5-diacetamidopentanoyl]amino]-6-(ethanethioylamino)hexanamide (PubChem CID 46871955) has the molecular formula C24H43N7O6S and a molecular weight of 557.72 g/mol. Its IUPAC name is (2S)-N-[(2S)-5-acetamido-1-amino-1-oxopentan-2-yl]-2-[[(2S)-2,5-diacetamidopentanoyl]amino]-6-(ethanethioylamino)hexanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-5-acetamido-1-amino-1-oxopentan-2-yl]-2-[[(2S)-2,5-diacetamidopentanoyl]amino]-6-(ethanethioylamino)hexanamide
PubChem CID46871955
Molecular FormulaC24H43N7O6S
Molecular Weight557.72 g/mol
Exact Mass557.30
IUPAC Name(2S)-N-[(2S)-5-acetamido-1-amino-1-oxopentan-2-yl]-2-[[(2S)-2,5-diacetamidopentanoyl]amino]-6-(ethanethioylamino)hexanamide
SMILESCC(=O)NCCC[C@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCNC(C)=O)NC(C)=O)C(N)=O
InChIInChI=1S/C24H43N7O6S/c1-15(32)26-13-7-10-19(22(25)35)30-24(37)21(9-5-6-12-28-18(4)38)31-23(36)20(29-17(3)34)11-8-14-27-16(2)33/h19-21H,5-14H2,1-4H3,(H2,25,35)(H,26,32)(H,27,33)(H,28,38)(H,29,34)(H,30,37)(H,31,36)/t19-,20-,21-/m0/s1
InChIKeyNLKWCCCQTZUFSF-ACRUOGEOSA-N
XLogP-1.11
TPSA200.62 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.72
LogP ≤ 5-1.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2S)-5-acetamido-1-amino-1-oxopentan-2-yl]-2-[[(2S)-2,5-diacetamidopentanoyl]amino]-6-(ethanethioylamino)hexanamide 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)-N-[(2S)-5-acetamido-1-amino-1-oxopentan-2-yl]-2-[[(2S)-2,5-diacetamidopentanoyl]amino]-6-(ethanethioylamino)hexanamide?
The IUPAC name of (2S)-N-[(2S)-5-acetamido-1-amino-1-oxopentan-2-yl]-2-[[(2S)-2,5-diacetamidopentanoyl]amino]-6-(ethanethioylamino)hexanamide (CID 46871955) is (2S)-N-[(2S)-5-acetamido-1-amino-1-oxopentan-2-yl]-2-[[(2S)-2,5-diacetamidopentanoyl]amino]-6-(ethanethioylamino)hexanamide.
What is the SMILES notation for (2S)-N-[(2S)-5-acetamido-1-amino-1-oxopentan-2-yl]-2-[[(2S)-2,5-diacetamidopentanoyl]amino]-6-(ethanethioylamino)hexanamide?
The canonical SMILES for (2S)-N-[(2S)-5-acetamido-1-amino-1-oxopentan-2-yl]-2-[[(2S)-2,5-diacetamidopentanoyl]amino]-6-(ethanethioylamino)hexanamide is CC(=O)NCCC[C@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCNC(C)=O)NC(C)=O)C(N)=O.
What is the InChIKey of (2S)-N-[(2S)-5-acetamido-1-amino-1-oxopentan-2-yl]-2-[[(2S)-2,5-diacetamidopentanoyl]amino]-6-(ethanethioylamino)hexanamide?
The InChIKey is NLKWCCCQTZUFSF-ACRUOGEOSA-N. The full InChI is InChI=1S/C24H43N7O6S/c1-15(32)26-13-7-10-19(22(25)35)30-24(37)21(9-5-6-12-28-18(4)38)31-23(36)20(29-17(3)34)11-8-14-27-16(2)33/h19-21H,5-14H2,1-4H3,(H2,25,35)(H,26,32)(H,27,33)(H,28,38)(H,29,34)(H,30,37)(H,31,36)/t19-,20-,21-/m0/s1.
What are the key properties of (2S)-N-[(2S)-5-acetamido-1-amino-1-oxopentan-2-yl]-2-[[(2S)-2,5-diacetamidopentanoyl]amino]-6-(ethanethioylamino)hexanamide?
(2S)-N-[(2S)-5-acetamido-1-amino-1-oxopentan-2-yl]-2-[[(2S)-2,5-diacetamidopentanoyl]amino]-6-(ethanethioylamino)hexanamide has a molecular weight of 557.72 g/mol, XLogP of -1.11, 19 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-5-acetamido-1-amino-1-oxopentan-2-yl]-2-[[(2S)-2,5-diacetamidopentanoyl]amino]-6-(ethanethioylamino)hexanamide is sourced from PubChem (CID 46871955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).