1-O-benzyl 5-O-butyl 2-[[4-[[2-[(2-hydroxyacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoyl]amino]pentanedioate

C40H63N5O13 — CID 171419280

About 1-O-benzyl 5-O-butyl 2-[[4-[[2-[(2-hydroxyacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoyl]amino]pentanedioate

1-O-benzyl 5-O-butyl 2-[[4-[[2-[(2-hydroxyacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoyl]amino]pentanedioate (PubChem CID 171419280) has the molecular formula C40H63N5O13 and a molecular weight of 821.97 g/mol. Its IUPAC name is 1-O-benzyl 5-O-butyl 2-[[4-[[2-[(2-hydroxyacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoyl]amino]pentanedioate.

Molecular Properties

• Compound Name: 1-O-benzyl 5-O-butyl 2-[[4-[[2-[(2-hydroxyacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoyl]amino]pentanedioate
• PubChem CID: 171419280
• Molecular Formula: C40H63N5O13
• Molecular Weight: 821.97 g/mol
• Exact Mass: 821.44
• IUPAC Name: 1-O-benzyl 5-O-butyl 2-[[4-[[2-[(2-hydroxyacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoyl]amino]pentanedioate
• SMILES: CCCCOC(=O)CCC(NC(=O)CCC(NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)CO)C(=O)NCC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C40H63N5O13/c1-8-9-23-55-33(49)21-19-30(37(53)56-26-27-15-11-10-12-16-27)44-31(47)20-18-29(35(51)42-24-34(50)57-39(2,3)4)45-36(52)28(43-32(48)25-46)17-13-14-22-41-38(54)58-40(5,6)7/h10-12,15-16,28-30,46H,8-9,13-14,17-26H2,1-7H3,(H,41,54)(H,42,51)(H,43,48)(H,44,47)(H,45,52)
• InChIKey: DRYLCXZIUXNLKV-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 253.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.97
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	6
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 1-O-benzyl 5-O-butyl 2-[[4-[[2-[(2-hydroxyacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoyl]amino]pentanedioate?

The IUPAC name of 1-O-benzyl 5-O-butyl 2-[[4-[[2-[(2-hydroxyacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoyl]amino]pentanedioate (CID 171419280) is 1-O-benzyl 5-O-butyl 2-[[4-[[2-[(2-hydroxyacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoyl]amino]pentanedioate.

What is the SMILES notation for 1-O-benzyl 5-O-butyl 2-[[4-[[2-[(2-hydroxyacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoyl]amino]pentanedioate?

The canonical SMILES for 1-O-benzyl 5-O-butyl 2-[[4-[[2-[(2-hydroxyacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoyl]amino]pentanedioate is CCCCOC(=O)CCC(NC(=O)CCC(NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)CO)C(=O)NCC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.

What is the InChIKey of 1-O-benzyl 5-O-butyl 2-[[4-[[2-[(2-hydroxyacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoyl]amino]pentanedioate?

The InChIKey is DRYLCXZIUXNLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H63N5O13/c1-8-9-23-55-33(49)21-19-30(37(53)56-26-27-15-11-10-12-16-27)44-31(47)20-18-29(35(51)42-24-34(50)57-39(2,3)4)45-36(52)28(43-32(48)25-46)17-13-14-22-41-38(54)58-40(5,6)7/h10-12,15-16,28-30,46H,8-9,13-14,17-26H2,1-7H3,(H,41,54)(H,42,51)(H,43,48)(H,44,47)(H,45,52).

What are the key properties of 1-O-benzyl 5-O-butyl 2-[[4-[[2-[(2-hydroxyacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoyl]amino]pentanedioate?

1-O-benzyl 5-O-butyl 2-[[4-[[2-[(2-hydroxyacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoyl]amino]pentanedioate has a molecular weight of 821.97 g/mol, XLogP of 2.23, 25 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-benzyl 5-O-butyl 2-[[4-[[2-[(2-hydroxyacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-5-oxopentanoyl]amino]pentanedioate is sourced from PubChem (CID 171419280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).