N-[15-(3-amino-3-oxopropyl)-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-hydroxy-3-(4-hydroxyphenyl)propanamide

C45H63N7O13 — CID 85099040

About N-[15-(3-amino-3-oxopropyl)-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-hydroxy-3-(4-hydroxyphenyl)propanamide

N-[15-(3-amino-3-oxopropyl)-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-hydroxy-3-(4-hydroxyphenyl)propanamide (PubChem CID 85099040) has the molecular formula C45H63N7O13 and a molecular weight of 910.03 g/mol. Its IUPAC name is N-[15-(3-amino-3-oxopropyl)-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-hydroxy-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

• Compound Name: N-[15-(3-amino-3-oxopropyl)-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-hydroxy-3-(4-hydroxyphenyl)propanamide
• PubChem CID: 85099040
• Molecular Formula: C45H63N7O13
• Molecular Weight: 910.03 g/mol
• Exact Mass: 909.45
• IUPAC Name: N-[15-(3-amino-3-oxopropyl)-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-hydroxy-3-(4-hydroxyphenyl)propanamide
• SMILES: CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)N(C)C(=O)C(CC(C)C)N2C(=O)C(CCC2O)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(O)Cc2ccc(O)cc2)C(C)OC1=O
• InChI: InChI=1S/C45H63N7O13/c1-7-24(4)37-45(64)65-25(5)38(50-41(60)34(55)22-27-10-14-29(54)15-11-27)42(61)47-30(16-18-35(46)56)39(58)48-31-17-19-36(57)52(43(31)62)33(20-23(2)3)44(63)51(6)32(40(59)49-37)21-26-8-12-28(53)13-9-26/h8-15,23-25,30-34,36-38,53-55,57H,7,16-22H2,1-6H3,(H2,46,56)(H,47,61)(H,48,58)(H,49,59)(H,50,60)
• InChIKey: GONSYIOELLNJMK-UHFFFAOYSA-N
• XLogP: -0.38
• TPSA: 307.33 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.03
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[15-(3-amino-3-oxopropyl)-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-hydroxy-3-(4-hydroxyphenyl)propanamide?

The IUPAC name of N-[15-(3-amino-3-oxopropyl)-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-hydroxy-3-(4-hydroxyphenyl)propanamide (CID 85099040) is N-[15-(3-amino-3-oxopropyl)-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-hydroxy-3-(4-hydroxyphenyl)propanamide.

What is the SMILES notation for N-[15-(3-amino-3-oxopropyl)-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-hydroxy-3-(4-hydroxyphenyl)propanamide?

The canonical SMILES for N-[15-(3-amino-3-oxopropyl)-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-hydroxy-3-(4-hydroxyphenyl)propanamide is CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)N(C)C(=O)C(CC(C)C)N2C(=O)C(CCC2O)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(O)Cc2ccc(O)cc2)C(C)OC1=O.

What is the InChIKey of N-[15-(3-amino-3-oxopropyl)-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-hydroxy-3-(4-hydroxyphenyl)propanamide?

The InChIKey is GONSYIOELLNJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H63N7O13/c1-7-24(4)37-45(64)65-25(5)38(50-41(60)34(55)22-27-10-14-29(54)15-11-27)42(61)47-30(16-18-35(46)56)39(58)48-31-17-19-36(57)52(43(31)62)33(20-23(2)3)44(63)51(6)32(40(59)49-37)21-26-8-12-28(53)13-9-26/h8-15,23-25,30-34,36-38,53-55,57H,7,16-22H2,1-6H3,(H2,46,56)(H,47,61)(H,48,58)(H,49,59)(H,50,60).

What are the key properties of N-[15-(3-amino-3-oxopropyl)-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-hydroxy-3-(4-hydroxyphenyl)propanamide?

N-[15-(3-amino-3-oxopropyl)-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-hydroxy-3-(4-hydroxyphenyl)propanamide has a molecular weight of 910.03 g/mol, XLogP of -0.38, 13 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[15-(3-amino-3-oxopropyl)-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-hydroxy-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 85099040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).