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

C23H42N6O5S — CID 122186870

IUPAC(2S)-2,6-diacetamido-N-[(2S)-1-[[(2S)-1-amino-1-oxopentan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide
SMILESCCC[C@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(N)=O
InChIInChI=1S/C23H42N6O5S/c1-5-10-18(21(24)32)28-23(34)20(12-7-9-14-26-17(4)35)29-22(33)19(27-16(3)31)11-6-8-13-25-15(2)30/h18-20H,5-14H2,1-4H3,(H2,24,32)(H,25,30)(H,26,35)(H,27,31)(H,28,34)(H,29,33)/t18-,19-,20-/m0/s1
InChIKeyDLKHXYLFXSAJAV-UFYCRDLUSA-N
MW514.69 g/mol
LogP0.16
Rot. Bonds18

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

(2S)-2,6-diacetamido-N-[(2S)-1-[[(2S)-1-amino-1-oxopentan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide (PubChem CID 122186870) has the molecular formula C23H42N6O5S and a molecular weight of 514.69 g/mol. Its IUPAC name is (2S)-2,6-diacetamido-N-[(2S)-1-[[(2S)-1-amino-1-oxopentan-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-oxopentan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide
PubChem CID122186870
Molecular FormulaC23H42N6O5S
Molecular Weight514.69 g/mol
Exact Mass514.29
IUPAC Name(2S)-2,6-diacetamido-N-[(2S)-1-[[(2S)-1-amino-1-oxopentan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide
SMILESCCC[C@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(N)=O
InChIInChI=1S/C23H42N6O5S/c1-5-10-18(21(24)32)28-23(34)20(12-7-9-14-26-17(4)35)29-22(33)19(27-16(3)31)11-6-8-13-25-15(2)30/h18-20H,5-14H2,1-4H3,(H2,24,32)(H,25,30)(H,26,35)(H,27,31)(H,28,34)(H,29,33)/t18-,19-,20-/m0/s1
InChIKeyDLKHXYLFXSAJAV-UFYCRDLUSA-N
XLogP0.16
TPSA171.52 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.69
LogP ≤ 50.16
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-oxopentan-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-oxopentan-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-oxopentan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide (CID 122186870) is (2S)-2,6-diacetamido-N-[(2S)-1-[[(2S)-1-amino-1-oxopentan-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-oxopentan-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-oxopentan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide is CCC[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-oxopentan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide?
The InChIKey is DLKHXYLFXSAJAV-UFYCRDLUSA-N. The full InChI is InChI=1S/C23H42N6O5S/c1-5-10-18(21(24)32)28-23(34)20(12-7-9-14-26-17(4)35)29-22(33)19(27-16(3)31)11-6-8-13-25-15(2)30/h18-20H,5-14H2,1-4H3,(H2,24,32)(H,25,30)(H,26,35)(H,27,31)(H,28,34)(H,29,33)/t18-,19-,20-/m0/s1.
What are the key properties of (2S)-2,6-diacetamido-N-[(2S)-1-[[(2S)-1-amino-1-oxopentan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide?
(2S)-2,6-diacetamido-N-[(2S)-1-[[(2S)-1-amino-1-oxopentan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide has a molecular weight of 514.69 g/mol, XLogP of 0.16, 18 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-oxopentan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide is sourced from PubChem (CID 122186870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).