2-[3-[(3S,6S,9S,12S)-12-benzyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-3-yl]propyl]guanidine

C33H54N8O5 — CID 10580011

About 2-[3-[(3S,6S,9S,12S)-12-benzyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-3-yl]propyl]guanidine

2-[3-[(3S,6S,9S,12S)-12-benzyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-3-yl]propyl]guanidine (PubChem CID 10580011) has the molecular formula C33H54N8O5 and a molecular weight of 642.85 g/mol. Its IUPAC name is 2-[3-[(3S,6S,9S,12S)-12-benzyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-3-yl]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[(3S,6S,9S,12S)-12-benzyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-3-yl]propyl]guanidine
• PubChem CID: 10580011
• Molecular Formula: C33H54N8O5
• Molecular Weight: 642.85 g/mol
• Exact Mass: 642.42
• IUPAC Name: 2-[3-[(3S,6S,9S,12S)-12-benzyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-3-yl]propyl]guanidine
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC1=O
• InChI: InChI=1S/C33H54N8O5/c1-21(2)18-25-30(44)39-24(14-11-17-37-33(34)35)29(43)36-16-10-6-9-15-28(42)38-27(20-23-12-7-5-8-13-23)32(46)41-26(19-22(3)4)31(45)40-25/h5,7-8,12-13,21-22,24-27H,6,9-11,14-20H2,1-4H3,(H,36,43)(H,38,42)(H,39,44)(H,40,45)(H,41,46)(H4,34,35,37)/t24-,25-,26-,27-/m0/s1
• InChIKey: KWZYSVDRQQFWAH-FWEHEUNISA-N
• XLogP: 1.00
• TPSA: 209.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.85
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S,6S,9S,12S)-12-benzyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-3-yl]propyl]guanidine?

The IUPAC name of 2-[3-[(3S,6S,9S,12S)-12-benzyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-3-yl]propyl]guanidine (CID 10580011) is 2-[3-[(3S,6S,9S,12S)-12-benzyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-3-yl]propyl]guanidine.

What is the SMILES notation for 2-[3-[(3S,6S,9S,12S)-12-benzyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-3-yl]propyl]guanidine?

The canonical SMILES for 2-[3-[(3S,6S,9S,12S)-12-benzyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-3-yl]propyl]guanidine is CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC1=O.

What is the InChIKey of 2-[3-[(3S,6S,9S,12S)-12-benzyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-3-yl]propyl]guanidine?

The InChIKey is KWZYSVDRQQFWAH-FWEHEUNISA-N. The full InChI is InChI=1S/C33H54N8O5/c1-21(2)18-25-30(44)39-24(14-11-17-37-33(34)35)29(43)36-16-10-6-9-15-28(42)38-27(20-23-12-7-5-8-13-23)32(46)41-26(19-22(3)4)31(45)40-25/h5,7-8,12-13,21-22,24-27H,6,9-11,14-20H2,1-4H3,(H,36,43)(H,38,42)(H,39,44)(H,40,45)(H,41,46)(H4,34,35,37)/t24-,25-,26-,27-/m0/s1.

What are the key properties of 2-[3-[(3S,6S,9S,12S)-12-benzyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-3-yl]propyl]guanidine?

2-[3-[(3S,6S,9S,12S)-12-benzyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-3-yl]propyl]guanidine has a molecular weight of 642.85 g/mol, XLogP of 1.00, 10 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3S,6S,9S,12S)-12-benzyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-3-yl]propyl]guanidine is sourced from PubChem (CID 10580011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).