2-amino-N-[[(2S,5S,11S,14R)-14-(4-aminobutyl)-5,11-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide

C36H44N8O8 — CID 71551269

About 2-amino-N-[[(2S,5S,11S,14R)-14-(4-aminobutyl)-5,11-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide

2-amino-N-[[(2S,5S,11S,14R)-14-(4-aminobutyl)-5,11-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide (PubChem CID 71551269) has the molecular formula C36H44N8O8 and a molecular weight of 716.80 g/mol. Its IUPAC name is 2-amino-N-[[(2S,5S,11S,14R)-14-(4-aminobutyl)-5,11-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 2-amino-N-[[(2S,5S,11S,14R)-14-(4-aminobutyl)-5,11-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide
• PubChem CID: 71551269
• Molecular Formula: C36H44N8O8
• Molecular Weight: 716.80 g/mol
• Exact Mass: 716.33
• IUPAC Name: 2-amino-N-[[(2S,5S,11S,14R)-14-(4-aminobutyl)-5,11-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide
• SMILES: NCCCC[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CNC(=O)c2ccccc2N)NC1=O
• InChI: InChI=1S/C36H44N8O8/c37-16-4-3-7-27-34(50)44-30(19-39-32(48)25-5-1-2-6-26(25)38)36(52)43-28(17-21-8-12-23(45)13-9-21)33(49)40-20-31(47)41-29(35(51)42-27)18-22-10-14-24(46)15-11-22/h1-2,5-6,8-15,27-30,45-46H,3-4,7,16-20,37-38H2,(H,39,48)(H,40,49)(H,41,47)(H,42,51)(H,43,52)(H,44,50)/t27-,28+,29+,30+/m1/s1
• InChIKey: XRTXUCFXDXYRBZ-RYTSNQFKSA-N
• XLogP: -0.91
• TPSA: 267.10 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.80
LogP ≤ 5	-0.91
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[(2S,5S,11S,14R)-14-(4-aminobutyl)-5,11-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide?

The IUPAC name of 2-amino-N-[[(2S,5S,11S,14R)-14-(4-aminobutyl)-5,11-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide (CID 71551269) is 2-amino-N-[[(2S,5S,11S,14R)-14-(4-aminobutyl)-5,11-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide.

What is the SMILES notation for 2-amino-N-[[(2S,5S,11S,14R)-14-(4-aminobutyl)-5,11-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide?

The canonical SMILES for 2-amino-N-[[(2S,5S,11S,14R)-14-(4-aminobutyl)-5,11-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide is NCCCC[C@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CNC(=O)c2ccccc2N)NC1=O.

What is the InChIKey of 2-amino-N-[[(2S,5S,11S,14R)-14-(4-aminobutyl)-5,11-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide?

The InChIKey is XRTXUCFXDXYRBZ-RYTSNQFKSA-N. The full InChI is InChI=1S/C36H44N8O8/c37-16-4-3-7-27-34(50)44-30(19-39-32(48)25-5-1-2-6-26(25)38)36(52)43-28(17-21-8-12-23(45)13-9-21)33(49)40-20-31(47)41-29(35(51)42-27)18-22-10-14-24(46)15-11-22/h1-2,5-6,8-15,27-30,45-46H,3-4,7,16-20,37-38H2,(H,39,48)(H,40,49)(H,41,47)(H,42,51)(H,43,52)(H,44,50)/t27-,28+,29+,30+/m1/s1.

What are the key properties of 2-amino-N-[[(2S,5S,11S,14R)-14-(4-aminobutyl)-5,11-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide?

2-amino-N-[[(2S,5S,11S,14R)-14-(4-aminobutyl)-5,11-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide has a molecular weight of 716.80 g/mol, XLogP of -0.91, 11 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[[(2S,5S,11S,14R)-14-(4-aminobutyl)-5,11-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]methyl]benzamide is sourced from PubChem (CID 71551269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).