5-[[8-[[5-[[1-[[6-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoic acid

C42H72N12O9S — CID 130207346

About 5-[[8-[[5-[[1-[[6-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoic acid

5-[[8-[[5-[[1-[[6-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoic acid (PubChem CID 130207346) has the molecular formula C42H72N12O9S and a molecular weight of 921.18 g/mol. Its IUPAC name is 5-[[8-[[5-[[1-[[6-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[8-[[5-[[1-[[6-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoic acid
• PubChem CID: 130207346
• Molecular Formula: C42H72N12O9S
• Molecular Weight: 921.18 g/mol
• Exact Mass: 920.53
• IUPAC Name: 5-[[8-[[5-[[1-[[6-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoic acid
• SMILES: NC(=O)[C@H](CS)NC(=O)CCCCCNC(=O)C(Cc1ccc(O)cc1)NC(=O)CCCC(=O)NC12CNCCNCC(NC(=O)CCCC(=O)O)(CNCCNC1)CNCCNC2
• InChI: InChI=1S/C42H72N12O9S/c43-39(62)33(23-64)52-34(56)6-2-1-3-15-50-40(63)32(22-30-11-13-31(55)14-12-30)51-35(57)7-4-8-36(58)53-41-24-44-16-19-47-27-42(28-48-20-17-45-25-41,29-49-21-18-46-26-41)54-37(59)9-5-10-38(60)61/h11-14,32-33,44-49,55,64H,1-10,15-29H2,(H2,43,62)(H,50,63)(H,51,57)(H,52,56)(H,53,58)(H,54,59)(H,60,61)/t32?,33-,41?,42?/m0/s1
• InChIKey: PAZNWNLCTYMPPH-IHQSWOGWSA-N
• XLogP: -3.30
• TPSA: 318.30 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.18
LogP ≤ 5	-3.30
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[8-[[5-[[1-[[6-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[8-[[5-[[1-[[6-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoic acid (CID 130207346) is 5-[[8-[[5-[[1-[[6-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[8-[[5-[[1-[[6-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[8-[[5-[[1-[[6-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoic acid is NC(=O)[C@H](CS)NC(=O)CCCCCNC(=O)C(Cc1ccc(O)cc1)NC(=O)CCCC(=O)NC12CNCCNCC(NC(=O)CCCC(=O)O)(CNCCNC1)CNCCNC2.

What is the InChIKey of 5-[[8-[[5-[[1-[[6-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoic acid?

The InChIKey is PAZNWNLCTYMPPH-IHQSWOGWSA-N. The full InChI is InChI=1S/C42H72N12O9S/c43-39(62)33(23-64)52-34(56)6-2-1-3-15-50-40(63)32(22-30-11-13-31(55)14-12-30)51-35(57)7-4-8-36(58)53-41-24-44-16-19-47-27-42(28-48-20-17-45-25-41,29-49-21-18-46-26-41)54-37(59)9-5-10-38(60)61/h11-14,32-33,44-49,55,64H,1-10,15-29H2,(H2,43,62)(H,50,63)(H,51,57)(H,52,56)(H,53,58)(H,54,59)(H,60,61)/t32?,33-,41?,42?/m0/s1.

What are the key properties of 5-[[8-[[5-[[1-[[6-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoic acid?

5-[[8-[[5-[[1-[[6-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoic acid has a molecular weight of 921.18 g/mol, XLogP of -3.30, 23 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[8-[[5-[[1-[[6-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]-3,6,10,13,16,19-hexazabicyclo[6.6.6]icosan-1-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 130207346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).