2-[3-[(2S,5S,8S)-5,8-dibenzyl-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propyl]-1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine

C39H49N7O7S — CID 24854527

About 2-[3-[(2S,5S,8S)-5,8-dibenzyl-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propyl]-1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine

2-[3-[(2S,5S,8S)-5,8-dibenzyl-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propyl]-1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine (PubChem CID 24854527) has the molecular formula C39H49N7O7S and a molecular weight of 759.93 g/mol. Its IUPAC name is 2-[3-[(2S,5S,8S)-5,8-dibenzyl-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propyl]-1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[(2S,5S,8S)-5,8-dibenzyl-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propyl]-1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine
• PubChem CID: 24854527
• Molecular Formula: C39H49N7O7S
• Molecular Weight: 759.93 g/mol
• Exact Mass: 759.34
• IUPAC Name: 2-[3-[(2S,5S,8S)-5,8-dibenzyl-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propyl]-1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine
• SMILES: Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H]2NC(=O)CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC2=O)c(C)c2c1OC(C)(C)C2
• InChI: InChI=1S/C39H49N7O7S/c1-23-24(2)34(25(3)28-21-39(4,5)53-33(23)28)54(51,52)46-38(40)41-18-12-17-29-36(49)45-31(20-27-15-10-7-11-16-27)37(50)44-30(19-26-13-8-6-9-14-26)35(48)42-22-32(47)43-29/h6-11,13-16,29-31H,12,17-22H2,1-5H3,(H,42,48)(H,43,47)(H,44,50)(H,45,49)(H3,40,41,46)/t29-,30-,31-/m0/s1
• InChIKey: CFZAJHLWOFNHSS-CHQNGUEUSA-N
• XLogP: 1.77
• TPSA: 210.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.93
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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-[(2S,5S,8S)-5,8-dibenzyl-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propyl]-1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine?

The IUPAC name of 2-[3-[(2S,5S,8S)-5,8-dibenzyl-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propyl]-1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine (CID 24854527) is 2-[3-[(2S,5S,8S)-5,8-dibenzyl-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propyl]-1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine.

What is the SMILES notation for 2-[3-[(2S,5S,8S)-5,8-dibenzyl-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propyl]-1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine?

The canonical SMILES for 2-[3-[(2S,5S,8S)-5,8-dibenzyl-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propyl]-1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine is Cc1c(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H]2NC(=O)CNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC2=O)c(C)c2c1OC(C)(C)C2.

What is the InChIKey of 2-[3-[(2S,5S,8S)-5,8-dibenzyl-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propyl]-1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine?

The InChIKey is CFZAJHLWOFNHSS-CHQNGUEUSA-N. The full InChI is InChI=1S/C39H49N7O7S/c1-23-24(2)34(25(3)28-21-39(4,5)53-33(23)28)54(51,52)46-38(40)41-18-12-17-29-36(49)45-31(20-27-15-10-7-11-16-27)37(50)44-30(19-26-13-8-6-9-14-26)35(48)42-22-32(47)43-29/h6-11,13-16,29-31H,12,17-22H2,1-5H3,(H,42,48)(H,43,47)(H,44,50)(H,45,49)(H3,40,41,46)/t29-,30-,31-/m0/s1.

What are the key properties of 2-[3-[(2S,5S,8S)-5,8-dibenzyl-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propyl]-1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine?

2-[3-[(2S,5S,8S)-5,8-dibenzyl-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propyl]-1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine has a molecular weight of 759.93 g/mol, XLogP of 1.77, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2S,5S,8S)-5,8-dibenzyl-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propyl]-1-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonyl]guanidine is sourced from PubChem (CID 24854527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).