(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]-6-(ethanethioylamino)hexanoyl]amino]hexanamide

C26H47N7O6S — CID 46871954

IUPAC(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]-6-(ethanethioylamino)hexanoyl]amino]hexanamide
SMILESCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(N)=O
InChIInChI=1S/C26H47N7O6S/c1-17(34)28-14-8-5-11-21(24(27)37)32-26(39)23(13-7-10-16-30-20(4)40)33-25(38)22(31-19(3)36)12-6-9-15-29-18(2)35/h21-23H,5-16H2,1-4H3,(H2,27,37)(H,28,34)(H,29,35)(H,30,40)(H,31,36)(H,32,39)(H,33,38)/t21-,22-,23-/m0/s1
InChIKeyZLCLZWOSNMUIIO-VABKMULXSA-N
MW585.77 g/mol
LogP-0.33
Rot. Bonds21

About (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]-6-(ethanethioylamino)hexanoyl]amino]hexanamide

(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]-6-(ethanethioylamino)hexanoyl]amino]hexanamide (PubChem CID 46871954) has the molecular formula C26H47N7O6S and a molecular weight of 585.77 g/mol. Its IUPAC name is (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]-6-(ethanethioylamino)hexanoyl]amino]hexanamide.

Molecular Properties

Compound Name(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]-6-(ethanethioylamino)hexanoyl]amino]hexanamide
PubChem CID46871954
Molecular FormulaC26H47N7O6S
Molecular Weight585.77 g/mol
Exact Mass585.33
IUPAC Name(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]-6-(ethanethioylamino)hexanoyl]amino]hexanamide
SMILESCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(N)=O
InChIInChI=1S/C26H47N7O6S/c1-17(34)28-14-8-5-11-21(24(27)37)32-26(39)23(13-7-10-16-30-20(4)40)33-25(38)22(31-19(3)36)12-6-9-15-29-18(2)35/h21-23H,5-16H2,1-4H3,(H2,27,37)(H,28,34)(H,29,35)(H,30,40)(H,31,36)(H,32,39)(H,33,38)/t21-,22-,23-/m0/s1
InChIKeyZLCLZWOSNMUIIO-VABKMULXSA-N
XLogP-0.33
TPSA200.62 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.77
LogP ≤ 5-0.33
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)-6-acetamido-2-[[(2S)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]-6-(ethanethioylamino)hexanoyl]amino]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)-6-acetamido-2-[[(2S)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]-6-(ethanethioylamino)hexanoyl]amino]hexanamide?
The IUPAC name of (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]-6-(ethanethioylamino)hexanoyl]amino]hexanamide (CID 46871954) is (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]-6-(ethanethioylamino)hexanoyl]amino]hexanamide.
What is the SMILES notation for (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]-6-(ethanethioylamino)hexanoyl]amino]hexanamide?
The canonical SMILES for (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]-6-(ethanethioylamino)hexanoyl]amino]hexanamide is CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(N)=O.
What is the InChIKey of (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]-6-(ethanethioylamino)hexanoyl]amino]hexanamide?
The InChIKey is ZLCLZWOSNMUIIO-VABKMULXSA-N. The full InChI is InChI=1S/C26H47N7O6S/c1-17(34)28-14-8-5-11-21(24(27)37)32-26(39)23(13-7-10-16-30-20(4)40)33-25(38)22(31-19(3)36)12-6-9-15-29-18(2)35/h21-23H,5-16H2,1-4H3,(H2,27,37)(H,28,34)(H,29,35)(H,30,40)(H,31,36)(H,32,39)(H,33,38)/t21-,22-,23-/m0/s1.
What are the key properties of (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]-6-(ethanethioylamino)hexanoyl]amino]hexanamide?
(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]-6-(ethanethioylamino)hexanoyl]amino]hexanamide has a molecular weight of 585.77 g/mol, XLogP of -0.33, 21 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]-6-(ethanethioylamino)hexanoyl]amino]hexanamide is sourced from PubChem (CID 46871954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).