benzyl 2-[2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxylate;ethane

C34H47N3O7 — CID 145399632

About benzyl 2-[2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxylate;ethane

benzyl 2-[2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxylate;ethane (PubChem CID 145399632) has the molecular formula C34H47N3O7 and a molecular weight of 609.76 g/mol. Its IUPAC name is benzyl 2-[2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxylate;ethane.

Molecular Properties

• Compound Name: benzyl 2-[2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxylate;ethane
• PubChem CID: 145399632
• Molecular Formula: C34H47N3O7
• Molecular Weight: 609.76 g/mol
• Exact Mass: 609.34
• IUPAC Name: benzyl 2-[2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxylate;ethane
• SMILES: CC.C[C@@H](C(=O)NC(C(=O)N1Cc2ccccc2C1C(=O)OCc1ccccc1)C1CCOCC1)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C32H41N3O7.C2H6/c1-21(34(5)31(39)42-32(2,3)4)28(36)33-26(23-15-17-40-18-16-23)29(37)35-19-24-13-9-10-14-25(24)27(35)30(38)41-20-22-11-7-6-8-12-22;1-2/h6-14,21,23,26-27H,15-20H2,1-5H3,(H,33,36);1-2H3/t21-,26?,27?;/m0./s1
• InChIKey: UCCPDERYIPZDPV-LGHWFCNOSA-N
• XLogP: 5.01
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.76
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxylate;ethane?

The IUPAC name of benzyl 2-[2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxylate;ethane (CID 145399632) is benzyl 2-[2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxylate;ethane.

What is the SMILES notation for benzyl 2-[2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxylate;ethane?

The canonical SMILES for benzyl 2-[2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxylate;ethane is CC.C[C@@H](C(=O)NC(C(=O)N1Cc2ccccc2C1C(=O)OCc1ccccc1)C1CCOCC1)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of benzyl 2-[2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxylate;ethane?

The InChIKey is UCCPDERYIPZDPV-LGHWFCNOSA-N. The full InChI is InChI=1S/C32H41N3O7.C2H6/c1-21(34(5)31(39)42-32(2,3)4)28(36)33-26(23-15-17-40-18-16-23)29(37)35-19-24-13-9-10-14-25(24)27(35)30(38)41-20-22-11-7-6-8-12-22;1-2/h6-14,21,23,26-27H,15-20H2,1-5H3,(H,33,36);1-2H3/t21-,26?,27?;/m0./s1.

What are the key properties of benzyl 2-[2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxylate;ethane?

benzyl 2-[2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxylate;ethane has a molecular weight of 609.76 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-2-(oxan-4-yl)acetyl]-1,3-dihydroisoindole-1-carboxylate;ethane is sourced from PubChem (CID 145399632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).