acetylene;ethane;ethylbenzene;(2S)-N-[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[2-[[2-(5-propan-2-yloxy-1,2-oxazol-3-yl)acetyl]amino]acetyl]amino]pentanamide;toluene

C49H79N5O8 — CID 144562173

About acetylene;ethane;ethylbenzene;(2S)-N-[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[2-[[2-(5-propan-2-yloxy-1,2-oxazol-3-yl)acetyl]amino]acetyl]amino]pentanamide;toluene

acetylene;ethane;ethylbenzene;(2S)-N-[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[2-[[2-(5-propan-2-yloxy-1,2-oxazol-3-yl)acetyl]amino]acetyl]amino]pentanamide;toluene (PubChem CID 144562173) has the molecular formula C49H79N5O8 and a molecular weight of 866.20 g/mol. Its IUPAC name is acetylene;ethane;ethylbenzene;(2S)-N-[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[2-[[2-(5-propan-2-yloxy-1,2-oxazol-3-yl)acetyl]amino]acetyl]amino]pentanamide;toluene.

Molecular Properties

• Compound Name: acetylene;ethane;ethylbenzene;(2S)-N-[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[2-[[2-(5-propan-2-yloxy-1,2-oxazol-3-yl)acetyl]amino]acetyl]amino]pentanamide;toluene
• PubChem CID: 144562173
• Molecular Formula: C49H79N5O8
• Molecular Weight: 866.20 g/mol
• Exact Mass: 865.59
• IUPAC Name: acetylene;ethane;ethylbenzene;(2S)-N-[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[2-[[2-(5-propan-2-yloxy-1,2-oxazol-3-yl)acetyl]amino]acetyl]amino]pentanamide;toluene
• SMILES: C#C.CC.CC.CC.CCC[C@H](NC(=O)CNC(=O)Cc1cc(OC(C)C)on1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)C1(C)CO1.CCc1ccccc1.Cc1ccccc1
• InChI: InChI=1S/C26H41N5O8.C8H10.C7H8.3C2H6.C2H2/c1-7-8-18(29-21(33)12-27-20(32)10-17-11-23(39-31-17)38-16(4)5)25(36)28-13-22(34)30-19(9-15(2)3)24(35)26(6)14-37-26;1-2-8-6-4-3-5-7-8;1-7-5-3-2-4-6-7;4*1-2/h11,15-16,18-19H,7-10,12-14H2,1-6H3,(H,27,32)(H,28,36)(H,29,33)(H,30,34);3-7H,2H2,1H3;2-6H,1H3;3*1-2H3;1-2H/t18-,19-,26?;;;;;;/m0....../s1
• InChIKey: FFVLAXKSUCYLGQ-MPISCXSVSA-N
• XLogP: 7.98
• TPSA: 181.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.20
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetylene;ethane;ethylbenzene;(2S)-N-[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[2-[[2-(5-propan-2-yloxy-1,2-oxazol-3-yl)acetyl]amino]acetyl]amino]pentanamide;toluene?

The IUPAC name of acetylene;ethane;ethylbenzene;(2S)-N-[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[2-[[2-(5-propan-2-yloxy-1,2-oxazol-3-yl)acetyl]amino]acetyl]amino]pentanamide;toluene (CID 144562173) is acetylene;ethane;ethylbenzene;(2S)-N-[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[2-[[2-(5-propan-2-yloxy-1,2-oxazol-3-yl)acetyl]amino]acetyl]amino]pentanamide;toluene.

What is the SMILES notation for acetylene;ethane;ethylbenzene;(2S)-N-[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[2-[[2-(5-propan-2-yloxy-1,2-oxazol-3-yl)acetyl]amino]acetyl]amino]pentanamide;toluene?

The canonical SMILES for acetylene;ethane;ethylbenzene;(2S)-N-[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[2-[[2-(5-propan-2-yloxy-1,2-oxazol-3-yl)acetyl]amino]acetyl]amino]pentanamide;toluene is C#C.CC.CC.CC.CCC[C@H](NC(=O)CNC(=O)Cc1cc(OC(C)C)on1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)C1(C)CO1.CCc1ccccc1.Cc1ccccc1.

What is the InChIKey of acetylene;ethane;ethylbenzene;(2S)-N-[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[2-[[2-(5-propan-2-yloxy-1,2-oxazol-3-yl)acetyl]amino]acetyl]amino]pentanamide;toluene?

The InChIKey is FFVLAXKSUCYLGQ-MPISCXSVSA-N. The full InChI is InChI=1S/C26H41N5O8.C8H10.C7H8.3C2H6.C2H2/c1-7-8-18(29-21(33)12-27-20(32)10-17-11-23(39-31-17)38-16(4)5)25(36)28-13-22(34)30-19(9-15(2)3)24(35)26(6)14-37-26;1-2-8-6-4-3-5-7-8;1-7-5-3-2-4-6-7;4*1-2/h11,15-16,18-19H,7-10,12-14H2,1-6H3,(H,27,32)(H,28,36)(H,29,33)(H,30,34);3-7H,2H2,1H3;2-6H,1H3;3*1-2H3;1-2H/t18-,19-,26?;;;;;;/m0....../s1.

What are the key properties of acetylene;ethane;ethylbenzene;(2S)-N-[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[2-[[2-(5-propan-2-yloxy-1,2-oxazol-3-yl)acetyl]amino]acetyl]amino]pentanamide;toluene?

acetylene;ethane;ethylbenzene;(2S)-N-[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[2-[[2-(5-propan-2-yloxy-1,2-oxazol-3-yl)acetyl]amino]acetyl]amino]pentanamide;toluene has a molecular weight of 866.20 g/mol, XLogP of 7.98, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;ethane;ethylbenzene;(2S)-N-[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[2-[[2-(5-propan-2-yloxy-1,2-oxazol-3-yl)acetyl]amino]acetyl]amino]pentanamide;toluene is sourced from PubChem (CID 144562173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).