benzyl 3-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]butanoate

C37H61N3O10 — CID 70253619

About benzyl 3-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]butanoate

benzyl 3-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]butanoate (PubChem CID 70253619) has the molecular formula C37H61N3O10 and a molecular weight of 707.91 g/mol. Its IUPAC name is benzyl 3-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]butanoate.

Molecular Properties

• Compound Name: benzyl 3-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]butanoate
• PubChem CID: 70253619
• Molecular Formula: C37H61N3O10
• Molecular Weight: 707.91 g/mol
• Exact Mass: 707.44
• IUPAC Name: benzyl 3-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]butanoate
• SMILES: CC(C)(C)OC(=O)CN(CCNCC(CC(=O)OCc1ccccc1)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
• InChI: InChI=1S/C37H61N3O10/c1-34(2,3)47-30(42)22-39(23-31(43)48-35(4,5)6)19-18-38-21-28(20-29(41)46-26-27-16-14-13-15-17-27)40(24-32(44)49-36(7,8)9)25-33(45)50-37(10,11)12/h13-17,28,38H,18-26H2,1-12H3
• InChIKey: QLFZDACKSISHCO-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 150.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.91
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]butanoate?

The IUPAC name of benzyl 3-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]butanoate (CID 70253619) is benzyl 3-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]butanoate.

What is the SMILES notation for benzyl 3-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]butanoate?

The canonical SMILES for benzyl 3-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]butanoate is CC(C)(C)OC(=O)CN(CCNCC(CC(=O)OCc1ccccc1)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.

What is the InChIKey of benzyl 3-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]butanoate?

The InChIKey is QLFZDACKSISHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H61N3O10/c1-34(2,3)47-30(42)22-39(23-31(43)48-35(4,5)6)19-18-38-21-28(20-29(41)46-26-27-16-14-13-15-17-27)40(24-32(44)49-36(7,8)9)25-33(45)50-37(10,11)12/h13-17,28,38H,18-26H2,1-12H3.

What are the key properties of benzyl 3-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]butanoate?

benzyl 3-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]butanoate has a molecular weight of 707.91 g/mol, XLogP of 4.05, 18 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]butanoate is sourced from PubChem (CID 70253619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).