(2S)-2,6-diacetamido-N-[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide

C24H44N6O5S — CID 122186869

IUPAC(2S)-2,6-diacetamido-N-[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide
SMILESCCCC[C@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(N)=O
InChIInChI=1S/C24H44N6O5S/c1-5-6-11-19(22(25)33)29-24(35)21(13-8-10-15-27-18(4)36)30-23(34)20(28-17(3)32)12-7-9-14-26-16(2)31/h19-21H,5-15H2,1-4H3,(H2,25,33)(H,26,31)(H,27,36)(H,28,32)(H,29,35)(H,30,34)/t19-,20-,21-/m0/s1
InChIKeyFRNHAMQUDYRMCE-ACRUOGEOSA-N
MW528.72 g/mol
LogP0.55
Rot. Bonds19

About (2S)-2,6-diacetamido-N-[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide

(2S)-2,6-diacetamido-N-[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide (PubChem CID 122186869) has the molecular formula C24H44N6O5S and a molecular weight of 528.72 g/mol. Its IUPAC name is (2S)-2,6-diacetamido-N-[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide.

Molecular Properties

Compound Name(2S)-2,6-diacetamido-N-[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide
PubChem CID122186869
Molecular FormulaC24H44N6O5S
Molecular Weight528.72 g/mol
Exact Mass528.31
IUPAC Name(2S)-2,6-diacetamido-N-[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide
SMILESCCCC[C@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(N)=O
InChIInChI=1S/C24H44N6O5S/c1-5-6-11-19(22(25)33)29-24(35)21(13-8-10-15-27-18(4)36)30-23(34)20(28-17(3)32)12-7-9-14-26-16(2)31/h19-21H,5-15H2,1-4H3,(H2,25,33)(H,26,31)(H,27,36)(H,28,32)(H,29,35)(H,30,34)/t19-,20-,21-/m0/s1
InChIKeyFRNHAMQUDYRMCE-ACRUOGEOSA-N
XLogP0.55
TPSA171.52 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.72
LogP ≤ 50.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2,6-diacetamido-N-[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diacetamido-N-[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide?
The IUPAC name of (2S)-2,6-diacetamido-N-[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide (CID 122186869) is (2S)-2,6-diacetamido-N-[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide.
What is the SMILES notation for (2S)-2,6-diacetamido-N-[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide?
The canonical SMILES for (2S)-2,6-diacetamido-N-[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide is CCCC[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)-2,6-diacetamido-N-[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide?
The InChIKey is FRNHAMQUDYRMCE-ACRUOGEOSA-N. The full InChI is InChI=1S/C24H44N6O5S/c1-5-6-11-19(22(25)33)29-24(35)21(13-8-10-15-27-18(4)36)30-23(34)20(28-17(3)32)12-7-9-14-26-16(2)31/h19-21H,5-15H2,1-4H3,(H2,25,33)(H,26,31)(H,27,36)(H,28,32)(H,29,35)(H,30,34)/t19-,20-,21-/m0/s1.
What are the key properties of (2S)-2,6-diacetamido-N-[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide?
(2S)-2,6-diacetamido-N-[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide has a molecular weight of 528.72 g/mol, XLogP of 0.55, 19 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diacetamido-N-[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide is sourced from PubChem (CID 122186869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).