ethylbenzene;[3-[2-[[2-[[(3S)-5-methyl-1-[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,2-oxazol-5-yl] propanoate;toluene

C41H55N5O9 — CID 144562061

About ethylbenzene;[3-[2-[[2-[[(3S)-5-methyl-1-[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,2-oxazol-5-yl] propanoate;toluene

ethylbenzene;[3-[2-[[2-[[(3S)-5-methyl-1-[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,2-oxazol-5-yl] propanoate;toluene (PubChem CID 144562061) has the molecular formula C41H55N5O9 and a molecular weight of 761.92 g/mol. Its IUPAC name is ethylbenzene;[3-[2-[[2-[[(3S)-5-methyl-1-[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,2-oxazol-5-yl] propanoate;toluene.

Molecular Properties

• Compound Name: ethylbenzene;[3-[2-[[2-[[(3S)-5-methyl-1-[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,2-oxazol-5-yl] propanoate;toluene
• PubChem CID: 144562061
• Molecular Formula: C41H55N5O9
• Molecular Weight: 761.92 g/mol
• Exact Mass: 761.40
• IUPAC Name: ethylbenzene;[3-[2-[[2-[[(3S)-5-methyl-1-[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,2-oxazol-5-yl] propanoate;toluene
• SMILES: CCC(=O)Oc1cc(CC(=O)NCC(=O)N[C@H]2CC(C)N(CC(=O)N[C@@H](CC(C)C)C(=O)C3(C)CO3)C2=O)no1.CCc1ccccc1.Cc1ccccc1
• InChI: InChI=1S/C26H37N5O9.C8H10.C7H8/c1-6-22(35)39-23-10-16(30-40-23)9-19(32)27-11-20(33)29-18-8-15(4)31(25(18)37)12-21(34)28-17(7-14(2)3)24(36)26(5)13-38-26;1-2-8-6-4-3-5-7-8;1-7-5-3-2-4-6-7/h10,14-15,17-18H,6-9,11-13H2,1-5H3,(H,27,32)(H,28,34)(H,29,33);3-7H,2H2,1H3;2-6H,1H3/t15?,17-,18-,26?;;/m0../s1
• InChIKey: MPGOORRPCZEQSP-WNBWCGNNSA-N
• XLogP: 3.89
• TPSA: 189.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	761.92
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethylbenzene;[3-[2-[[2-[[(3S)-5-methyl-1-[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,2-oxazol-5-yl] propanoate;toluene?

The IUPAC name of ethylbenzene;[3-[2-[[2-[[(3S)-5-methyl-1-[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,2-oxazol-5-yl] propanoate;toluene (CID 144562061) is ethylbenzene;[3-[2-[[2-[[(3S)-5-methyl-1-[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,2-oxazol-5-yl] propanoate;toluene.

What is the SMILES notation for ethylbenzene;[3-[2-[[2-[[(3S)-5-methyl-1-[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,2-oxazol-5-yl] propanoate;toluene?

The canonical SMILES for ethylbenzene;[3-[2-[[2-[[(3S)-5-methyl-1-[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,2-oxazol-5-yl] propanoate;toluene is CCC(=O)Oc1cc(CC(=O)NCC(=O)N[C@H]2CC(C)N(CC(=O)N[C@@H](CC(C)C)C(=O)C3(C)CO3)C2=O)no1.CCc1ccccc1.Cc1ccccc1.

What is the InChIKey of ethylbenzene;[3-[2-[[2-[[(3S)-5-methyl-1-[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,2-oxazol-5-yl] propanoate;toluene?

The InChIKey is MPGOORRPCZEQSP-WNBWCGNNSA-N. The full InChI is InChI=1S/C26H37N5O9.C8H10.C7H8/c1-6-22(35)39-23-10-16(30-40-23)9-19(32)27-11-20(33)29-18-8-15(4)31(25(18)37)12-21(34)28-17(7-14(2)3)24(36)26(5)13-38-26;1-2-8-6-4-3-5-7-8;1-7-5-3-2-4-6-7/h10,14-15,17-18H,6-9,11-13H2,1-5H3,(H,27,32)(H,28,34)(H,29,33);3-7H,2H2,1H3;2-6H,1H3/t15?,17-,18-,26?;;/m0../s1.

What are the key properties of ethylbenzene;[3-[2-[[2-[[(3S)-5-methyl-1-[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,2-oxazol-5-yl] propanoate;toluene?

ethylbenzene;[3-[2-[[2-[[(3S)-5-methyl-1-[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,2-oxazol-5-yl] propanoate;toluene has a molecular weight of 761.92 g/mol, XLogP of 3.89, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethylbenzene;[3-[2-[[2-[[(3S)-5-methyl-1-[2-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-1,2-oxazol-5-yl] propanoate;toluene is sourced from PubChem (CID 144562061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).