(2S)-6-amino-2-[[(2S)-2-[6-(2-ethylpyrimidin-5-yl)hex-5-ynoylamino]-3-methylbutanoyl]amino]-N-(2-oxopropyl)hexanamide

C26H40N6O4 — CID 170274767

About (2S)-6-amino-2-[[(2S)-2-[6-(2-ethylpyrimidin-5-yl)hex-5-ynoylamino]-3-methylbutanoyl]amino]-N-(2-oxopropyl)hexanamide

(2S)-6-amino-2-[[(2S)-2-[6-(2-ethylpyrimidin-5-yl)hex-5-ynoylamino]-3-methylbutanoyl]amino]-N-(2-oxopropyl)hexanamide (PubChem CID 170274767) has the molecular formula C26H40N6O4 and a molecular weight of 500.64 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[6-(2-ethylpyrimidin-5-yl)hex-5-ynoylamino]-3-methylbutanoyl]amino]-N-(2-oxopropyl)hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[6-(2-ethylpyrimidin-5-yl)hex-5-ynoylamino]-3-methylbutanoyl]amino]-N-(2-oxopropyl)hexanamide
• PubChem CID: 170274767
• Molecular Formula: C26H40N6O4
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.31
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[6-(2-ethylpyrimidin-5-yl)hex-5-ynoylamino]-3-methylbutanoyl]amino]-N-(2-oxopropyl)hexanamide
• SMILES: CCc1ncc(C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(C)=O)C(C)C)cn1
• InChI: InChI=1S/C26H40N6O4/c1-5-22-28-16-20(17-29-22)11-7-6-8-13-23(34)32-24(18(2)3)26(36)31-21(12-9-10-14-27)25(35)30-15-19(4)33/h16-18,21,24H,5-6,8-10,12-15,27H2,1-4H3,(H,30,35)(H,31,36)(H,32,34)/t21-,24-/m0/s1
• InChIKey: DAEHDQAYSHKSEN-URXFXBBRSA-N
• XLogP: 1.02
• TPSA: 156.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[6-(2-ethylpyrimidin-5-yl)hex-5-ynoylamino]-3-methylbutanoyl]amino]-N-(2-oxopropyl)hexanamide?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[6-(2-ethylpyrimidin-5-yl)hex-5-ynoylamino]-3-methylbutanoyl]amino]-N-(2-oxopropyl)hexanamide (CID 170274767) is (2S)-6-amino-2-[[(2S)-2-[6-(2-ethylpyrimidin-5-yl)hex-5-ynoylamino]-3-methylbutanoyl]amino]-N-(2-oxopropyl)hexanamide.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[6-(2-ethylpyrimidin-5-yl)hex-5-ynoylamino]-3-methylbutanoyl]amino]-N-(2-oxopropyl)hexanamide?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[6-(2-ethylpyrimidin-5-yl)hex-5-ynoylamino]-3-methylbutanoyl]amino]-N-(2-oxopropyl)hexanamide is CCc1ncc(C#CCCCC(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(C)=O)C(C)C)cn1.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[6-(2-ethylpyrimidin-5-yl)hex-5-ynoylamino]-3-methylbutanoyl]amino]-N-(2-oxopropyl)hexanamide?

The InChIKey is DAEHDQAYSHKSEN-URXFXBBRSA-N. The full InChI is InChI=1S/C26H40N6O4/c1-5-22-28-16-20(17-29-22)11-7-6-8-13-23(34)32-24(18(2)3)26(36)31-21(12-9-10-14-27)25(35)30-15-19(4)33/h16-18,21,24H,5-6,8-10,12-15,27H2,1-4H3,(H,30,35)(H,31,36)(H,32,34)/t21-,24-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[6-(2-ethylpyrimidin-5-yl)hex-5-ynoylamino]-3-methylbutanoyl]amino]-N-(2-oxopropyl)hexanamide?

(2S)-6-amino-2-[[(2S)-2-[6-(2-ethylpyrimidin-5-yl)hex-5-ynoylamino]-3-methylbutanoyl]amino]-N-(2-oxopropyl)hexanamide has a molecular weight of 500.64 g/mol, XLogP of 1.02, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-[6-(2-ethylpyrimidin-5-yl)hex-5-ynoylamino]-3-methylbutanoyl]amino]-N-(2-oxopropyl)hexanamide is sourced from PubChem (CID 170274767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).