(2S)-2,6-diacetamido-N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide

C31H44N6O5S — CID 122186874

About (2S)-2,6-diacetamido-N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide

(2S)-2,6-diacetamido-N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide (PubChem CID 122186874) has the molecular formula C31H44N6O5S and a molecular weight of 612.80 g/mol. Its IUPAC name is (2S)-2,6-diacetamido-N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide.

Molecular Properties

• Compound Name: (2S)-2,6-diacetamido-N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide
• PubChem CID: 122186874
• Molecular Formula: C31H44N6O5S
• Molecular Weight: 612.80 g/mol
• Exact Mass: 612.31
• IUPAC Name: (2S)-2,6-diacetamido-N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide
• SMILES: CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCCNC(C)=S)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O
• InChI: InChI=1S/C31H44N6O5S/c1-20(38)33-16-8-6-12-26(35-21(2)39)30(41)36-27(13-7-9-17-34-22(3)43)31(42)37-28(29(32)40)19-23-14-15-24-10-4-5-11-25(24)18-23/h4-5,10-11,14-15,18,26-28H,6-9,12-13,16-17,19H2,1-3H3,(H2,32,40)(H,33,38)(H,34,43)(H,35,39)(H,36,41)(H,37,42)/t26-,27-,28-/m0/s1
• InChIKey: DVLMHRUJBJIACR-KCHLEUMXSA-N
• XLogP: 1.76
• TPSA: 171.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.80
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diacetamido-N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide?

The IUPAC name of (2S)-2,6-diacetamido-N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide (CID 122186874) is (2S)-2,6-diacetamido-N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-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-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide?

The canonical SMILES for (2S)-2,6-diacetamido-N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide is CC(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCCCNC(C)=S)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O.

What is the InChIKey of (2S)-2,6-diacetamido-N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide?

The InChIKey is DVLMHRUJBJIACR-KCHLEUMXSA-N. The full InChI is InChI=1S/C31H44N6O5S/c1-20(38)33-16-8-6-12-26(35-21(2)39)30(41)36-27(13-7-9-17-34-22(3)43)31(42)37-28(29(32)40)19-23-14-15-24-10-4-5-11-25(24)18-23/h4-5,10-11,14-15,18,26-28H,6-9,12-13,16-17,19H2,1-3H3,(H2,32,40)(H,33,38)(H,34,43)(H,35,39)(H,36,41)(H,37,42)/t26-,27-,28-/m0/s1.

What are the key properties of (2S)-2,6-diacetamido-N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide?

(2S)-2,6-diacetamido-N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide has a molecular weight of 612.80 g/mol, XLogP of 1.76, 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-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-6-(ethanethioylamino)-1-oxohexan-2-yl]hexanamide is sourced from PubChem (CID 122186874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).