benzyl N-[1-[bis[2-(phenylmethoxycarbonylamino)ethyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate;ethane

C40H57N5O8 — CID 144943449

About benzyl N-[1-[bis[2-(phenylmethoxycarbonylamino)ethyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate;ethane

benzyl N-[1-[bis[2-(phenylmethoxycarbonylamino)ethyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate;ethane (PubChem CID 144943449) has the molecular formula C40H57N5O8 and a molecular weight of 735.92 g/mol. Its IUPAC name is benzyl N-[1-[bis[2-(phenylmethoxycarbonylamino)ethyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate;ethane.

Molecular Properties

• Compound Name: benzyl N-[1-[bis[2-(phenylmethoxycarbonylamino)ethyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate;ethane
• PubChem CID: 144943449
• Molecular Formula: C40H57N5O8
• Molecular Weight: 735.92 g/mol
• Exact Mass: 735.42
• IUPAC Name: benzyl N-[1-[bis[2-(phenylmethoxycarbonylamino)ethyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate;ethane
• SMILES: CC.CC(C)(C)OC(=O)NCCCC(CN(CCNC(=O)OCc1ccccc1)CCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C38H51N5O8.C2H6/c1-38(2,3)51-36(46)39-21-13-20-33(42-37(47)50-29-32-18-11-6-12-19-32)26-43(24-22-40-34(44)48-27-30-14-7-4-8-15-30)25-23-41-35(45)49-28-31-16-9-5-10-17-31;1-2/h4-12,14-19,33H,13,20-29H2,1-3H3,(H,39,46)(H,40,44)(H,41,45)(H,42,47);1-2H3
• InChIKey: ZVYRFXFPSCQBDM-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 156.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.92
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 N-[1-[bis[2-(phenylmethoxycarbonylamino)ethyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate;ethane?

The IUPAC name of benzyl N-[1-[bis[2-(phenylmethoxycarbonylamino)ethyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate;ethane (CID 144943449) is benzyl N-[1-[bis[2-(phenylmethoxycarbonylamino)ethyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate;ethane.

What is the SMILES notation for benzyl N-[1-[bis[2-(phenylmethoxycarbonylamino)ethyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate;ethane?

The canonical SMILES for benzyl N-[1-[bis[2-(phenylmethoxycarbonylamino)ethyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate;ethane is CC.CC(C)(C)OC(=O)NCCCC(CN(CCNC(=O)OCc1ccccc1)CCNC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[1-[bis[2-(phenylmethoxycarbonylamino)ethyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate;ethane?

The InChIKey is ZVYRFXFPSCQBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51N5O8.C2H6/c1-38(2,3)51-36(46)39-21-13-20-33(42-37(47)50-29-32-18-11-6-12-19-32)26-43(24-22-40-34(44)48-27-30-14-7-4-8-15-30)25-23-41-35(45)49-28-31-16-9-5-10-17-31;1-2/h4-12,14-19,33H,13,20-29H2,1-3H3,(H,39,46)(H,40,44)(H,41,45)(H,42,47);1-2H3.

What are the key properties of benzyl N-[1-[bis[2-(phenylmethoxycarbonylamino)ethyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate;ethane?

benzyl N-[1-[bis[2-(phenylmethoxycarbonylamino)ethyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate;ethane has a molecular weight of 735.92 g/mol, XLogP of 6.77, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[bis[2-(phenylmethoxycarbonylamino)ethyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate;ethane is sourced from PubChem (CID 144943449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).