3-[(7S,13S,22S)-13-(3-amino-3-oxopropyl)-16-(2-methylpropyl)-8,9,12,15,18,21-hexaoxo-1,6,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-7-yl]propanoic acid

C29H47N7O9 — CID 164931464

About 3-[(7S,13S,22S)-13-(3-amino-3-oxopropyl)-16-(2-methylpropyl)-8,9,12,15,18,21-hexaoxo-1,6,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-7-yl]propanoic acid

3-[(7S,13S,22S)-13-(3-amino-3-oxopropyl)-16-(2-methylpropyl)-8,9,12,15,18,21-hexaoxo-1,6,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-7-yl]propanoic acid (PubChem CID 164931464) has the molecular formula C29H47N7O9 and a molecular weight of 637.74 g/mol. Its IUPAC name is 3-[(7S,13S,22S)-13-(3-amino-3-oxopropyl)-16-(2-methylpropyl)-8,9,12,15,18,21-hexaoxo-1,6,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-7-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(7S,13S,22S)-13-(3-amino-3-oxopropyl)-16-(2-methylpropyl)-8,9,12,15,18,21-hexaoxo-1,6,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-7-yl]propanoic acid
• PubChem CID: 164931464
• Molecular Formula: C29H47N7O9
• Molecular Weight: 637.74 g/mol
• Exact Mass: 637.34
• IUPAC Name: 3-[(7S,13S,22S)-13-(3-amino-3-oxopropyl)-16-(2-methylpropyl)-8,9,12,15,18,21-hexaoxo-1,6,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-7-yl]propanoic acid
• SMILES: CC(C)CC1NC(=O)CNC(=O)[C@@H]2CCCN2CCCCN[C@@H](CCC(=O)O)C(=O)C(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O
• InChI: InChI=1S/C29H47N7O9/c1-17(2)14-20-28(44)35-19(7-9-23(30)38)27(43)32-15-22(37)26(42)18(8-10-25(40)41)31-11-3-4-12-36-13-5-6-21(36)29(45)33-16-24(39)34-20/h17-21,31H,3-16H2,1-2H3,(H2,30,38)(H,32,43)(H,33,45)(H,34,39)(H,35,44)(H,40,41)/t18-,19-,20?,21-/m0/s1
• InChIKey: FQLFCUOXHOJVMN-GEMXJRIASA-N
• XLogP: -2.28
• TPSA: 246.20 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.74
LogP ≤ 5	-2.28
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(7S,13S,22S)-13-(3-amino-3-oxopropyl)-16-(2-methylpropyl)-8,9,12,15,18,21-hexaoxo-1,6,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-7-yl]propanoic acid?

The IUPAC name of 3-[(7S,13S,22S)-13-(3-amino-3-oxopropyl)-16-(2-methylpropyl)-8,9,12,15,18,21-hexaoxo-1,6,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-7-yl]propanoic acid (CID 164931464) is 3-[(7S,13S,22S)-13-(3-amino-3-oxopropyl)-16-(2-methylpropyl)-8,9,12,15,18,21-hexaoxo-1,6,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-7-yl]propanoic acid.

What is the SMILES notation for 3-[(7S,13S,22S)-13-(3-amino-3-oxopropyl)-16-(2-methylpropyl)-8,9,12,15,18,21-hexaoxo-1,6,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-7-yl]propanoic acid?

The canonical SMILES for 3-[(7S,13S,22S)-13-(3-amino-3-oxopropyl)-16-(2-methylpropyl)-8,9,12,15,18,21-hexaoxo-1,6,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-7-yl]propanoic acid is CC(C)CC1NC(=O)CNC(=O)[C@@H]2CCCN2CCCCN[C@@H](CCC(=O)O)C(=O)C(=O)CNC(=O)[C@H](CCC(N)=O)NC1=O.

What is the InChIKey of 3-[(7S,13S,22S)-13-(3-amino-3-oxopropyl)-16-(2-methylpropyl)-8,9,12,15,18,21-hexaoxo-1,6,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-7-yl]propanoic acid?

The InChIKey is FQLFCUOXHOJVMN-GEMXJRIASA-N. The full InChI is InChI=1S/C29H47N7O9/c1-17(2)14-20-28(44)35-19(7-9-23(30)38)27(43)32-15-22(37)26(42)18(8-10-25(40)41)31-11-3-4-12-36-13-5-6-21(36)29(45)33-16-24(39)34-20/h17-21,31H,3-16H2,1-2H3,(H2,30,38)(H,32,43)(H,33,45)(H,34,39)(H,35,44)(H,40,41)/t18-,19-,20?,21-/m0/s1.

What are the key properties of 3-[(7S,13S,22S)-13-(3-amino-3-oxopropyl)-16-(2-methylpropyl)-8,9,12,15,18,21-hexaoxo-1,6,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-7-yl]propanoic acid?

3-[(7S,13S,22S)-13-(3-amino-3-oxopropyl)-16-(2-methylpropyl)-8,9,12,15,18,21-hexaoxo-1,6,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-7-yl]propanoic acid has a molecular weight of 637.74 g/mol, XLogP of -2.28, 8 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7S,13S,22S)-13-(3-amino-3-oxopropyl)-16-(2-methylpropyl)-8,9,12,15,18,21-hexaoxo-1,6,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-7-yl]propanoic acid is sourced from PubChem (CID 164931464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).