N-[16-benzyl-3-[3-(2-hydroxyethylamino)-3-oxopropyl]-13-[(4-hydroxyphenyl)methyl]-7,10,14-trimethyl-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-(2-methylbut-2-enoylamino)pentanediamide

C48H65N9O13 — CID 162815613

About N-[16-benzyl-3-[3-(2-hydroxyethylamino)-3-oxopropyl]-13-[(4-hydroxyphenyl)methyl]-7,10,14-trimethyl-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-(2-methylbut-2-enoylamino)pentanediamide

N-[16-benzyl-3-[3-(2-hydroxyethylamino)-3-oxopropyl]-13-[(4-hydroxyphenyl)methyl]-7,10,14-trimethyl-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-(2-methylbut-2-enoylamino)pentanediamide (PubChem CID 162815613) has the molecular formula C48H65N9O13 and a molecular weight of 976.10 g/mol. Its IUPAC name is N-[16-benzyl-3-[3-(2-hydroxyethylamino)-3-oxopropyl]-13-[(4-hydroxyphenyl)methyl]-7,10,14-trimethyl-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-(2-methylbut-2-enoylamino)pentanediamide.

Molecular Properties

• Compound Name: N-[16-benzyl-3-[3-(2-hydroxyethylamino)-3-oxopropyl]-13-[(4-hydroxyphenyl)methyl]-7,10,14-trimethyl-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-(2-methylbut-2-enoylamino)pentanediamide
• PubChem CID: 162815613
• Molecular Formula: C48H65N9O13
• Molecular Weight: 976.10 g/mol
• Exact Mass: 975.47
• IUPAC Name: N-[16-benzyl-3-[3-(2-hydroxyethylamino)-3-oxopropyl]-13-[(4-hydroxyphenyl)methyl]-7,10,14-trimethyl-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-(2-methylbut-2-enoylamino)pentanediamide
• SMILES: CC=C(C)C(=O)NC(CCC(N)=O)C(=O)NC1C(=O)NC(CCC(=O)NCCO)C(=O)N2CCCC2C(=O)NC(Cc2ccccc2)C(=O)N(C)C(Cc2ccc(O)cc2)C(=O)NC(C)C(=O)OC1C
• InChI: InChI=1S/C48H65N9O13/c1-6-27(2)41(62)52-33(18-20-38(49)60)42(63)55-40-29(4)70-48(69)28(3)51-44(65)37(26-31-14-16-32(59)17-15-31)56(5)46(67)35(25-30-11-8-7-9-12-30)54-43(64)36-13-10-23-57(36)47(68)34(53-45(40)66)19-21-39(61)50-22-24-58/h6-9,11-12,14-17,28-29,33-37,40,58-59H,10,13,18-26H2,1-5H3,(H2,49,60)(H,50,61)(H,51,65)(H,52,62)(H,53,66)(H,54,64)(H,55,63)
• InChIKey: UQTUSZDBRXRPQR-UHFFFAOYSA-N
• XLogP: -1.50
• TPSA: 325.07 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	976.10
LogP ≤ 5	-1.50
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[16-benzyl-3-[3-(2-hydroxyethylamino)-3-oxopropyl]-13-[(4-hydroxyphenyl)methyl]-7,10,14-trimethyl-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-(2-methylbut-2-enoylamino)pentanediamide?

The IUPAC name of N-[16-benzyl-3-[3-(2-hydroxyethylamino)-3-oxopropyl]-13-[(4-hydroxyphenyl)methyl]-7,10,14-trimethyl-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-(2-methylbut-2-enoylamino)pentanediamide (CID 162815613) is N-[16-benzyl-3-[3-(2-hydroxyethylamino)-3-oxopropyl]-13-[(4-hydroxyphenyl)methyl]-7,10,14-trimethyl-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-(2-methylbut-2-enoylamino)pentanediamide.

What is the SMILES notation for N-[16-benzyl-3-[3-(2-hydroxyethylamino)-3-oxopropyl]-13-[(4-hydroxyphenyl)methyl]-7,10,14-trimethyl-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-(2-methylbut-2-enoylamino)pentanediamide?

The canonical SMILES for N-[16-benzyl-3-[3-(2-hydroxyethylamino)-3-oxopropyl]-13-[(4-hydroxyphenyl)methyl]-7,10,14-trimethyl-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-(2-methylbut-2-enoylamino)pentanediamide is CC=C(C)C(=O)NC(CCC(N)=O)C(=O)NC1C(=O)NC(CCC(=O)NCCO)C(=O)N2CCCC2C(=O)NC(Cc2ccccc2)C(=O)N(C)C(Cc2ccc(O)cc2)C(=O)NC(C)C(=O)OC1C.

What is the InChIKey of N-[16-benzyl-3-[3-(2-hydroxyethylamino)-3-oxopropyl]-13-[(4-hydroxyphenyl)methyl]-7,10,14-trimethyl-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-(2-methylbut-2-enoylamino)pentanediamide?

The InChIKey is UQTUSZDBRXRPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H65N9O13/c1-6-27(2)41(62)52-33(18-20-38(49)60)42(63)55-40-29(4)70-48(69)28(3)51-44(65)37(26-31-14-16-32(59)17-15-31)56(5)46(67)35(25-30-11-8-7-9-12-30)54-43(64)36-13-10-23-57(36)47(68)34(53-45(40)66)19-21-39(61)50-22-24-58/h6-9,11-12,14-17,28-29,33-37,40,58-59H,10,13,18-26H2,1-5H3,(H2,49,60)(H,50,61)(H,51,65)(H,52,62)(H,53,66)(H,54,64)(H,55,63).

What are the key properties of N-[16-benzyl-3-[3-(2-hydroxyethylamino)-3-oxopropyl]-13-[(4-hydroxyphenyl)methyl]-7,10,14-trimethyl-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-(2-methylbut-2-enoylamino)pentanediamide?

N-[16-benzyl-3-[3-(2-hydroxyethylamino)-3-oxopropyl]-13-[(4-hydroxyphenyl)methyl]-7,10,14-trimethyl-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-(2-methylbut-2-enoylamino)pentanediamide has a molecular weight of 976.10 g/mol, XLogP of -1.50, 16 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[16-benzyl-3-[3-(2-hydroxyethylamino)-3-oxopropyl]-13-[(4-hydroxyphenyl)methyl]-7,10,14-trimethyl-2,5,9,12,15,18-hexaoxo-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]-2-(2-methylbut-2-enoylamino)pentanediamide is sourced from PubChem (CID 162815613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).