2-[3-[(2S,8S,11S)-11-[(4-hydroxyphenyl)methyl]-8-methyl-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propyl]guanidine

C20H29N7O5 — CID 102412277

About 2-[3-[(2S,8S,11S)-11-[(4-hydroxyphenyl)methyl]-8-methyl-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propyl]guanidine

2-[3-[(2S,8S,11S)-11-[(4-hydroxyphenyl)methyl]-8-methyl-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propyl]guanidine (PubChem CID 102412277) has the molecular formula C20H29N7O5 and a molecular weight of 447.50 g/mol. Its IUPAC name is 2-[3-[(2S,8S,11S)-11-[(4-hydroxyphenyl)methyl]-8-methyl-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[(2S,8S,11S)-11-[(4-hydroxyphenyl)methyl]-8-methyl-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propyl]guanidine
• PubChem CID: 102412277
• Molecular Formula: C20H29N7O5
• Molecular Weight: 447.50 g/mol
• Exact Mass: 447.22
• IUPAC Name: 2-[3-[(2S,8S,11S)-11-[(4-hydroxyphenyl)methyl]-8-methyl-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propyl]guanidine
• SMILES: C[C@@H]1NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
• InChI: InChI=1S/C20H29N7O5/c1-11-17(30)27-15(9-12-4-6-13(28)7-5-12)19(32)26-14(3-2-8-23-20(21)22)18(31)24-10-16(29)25-11/h4-7,11,14-15,28H,2-3,8-10H2,1H3,(H,24,31)(H,25,29)(H,26,32)(H,27,30)(H4,21,22,23)/t11-,14-,15-/m0/s1
• InChIKey: SJBQNNIGOPJEGV-CQDKDKBSSA-N
• XLogP: -2.41
• TPSA: 201.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.50
LogP ≤ 5	-2.41
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-[(2S,8S,11S)-11-[(4-hydroxyphenyl)methyl]-8-methyl-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propyl]guanidine?

The IUPAC name of 2-[3-[(2S,8S,11S)-11-[(4-hydroxyphenyl)methyl]-8-methyl-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propyl]guanidine (CID 102412277) is 2-[3-[(2S,8S,11S)-11-[(4-hydroxyphenyl)methyl]-8-methyl-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propyl]guanidine.

What is the SMILES notation for 2-[3-[(2S,8S,11S)-11-[(4-hydroxyphenyl)methyl]-8-methyl-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propyl]guanidine?

The canonical SMILES for 2-[3-[(2S,8S,11S)-11-[(4-hydroxyphenyl)methyl]-8-methyl-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propyl]guanidine is C[C@@H]1NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O.

What is the InChIKey of 2-[3-[(2S,8S,11S)-11-[(4-hydroxyphenyl)methyl]-8-methyl-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propyl]guanidine?

The InChIKey is SJBQNNIGOPJEGV-CQDKDKBSSA-N. The full InChI is InChI=1S/C20H29N7O5/c1-11-17(30)27-15(9-12-4-6-13(28)7-5-12)19(32)26-14(3-2-8-23-20(21)22)18(31)24-10-16(29)25-11/h4-7,11,14-15,28H,2-3,8-10H2,1H3,(H,24,31)(H,25,29)(H,26,32)(H,27,30)(H4,21,22,23)/t11-,14-,15-/m0/s1.

What are the key properties of 2-[3-[(2S,8S,11S)-11-[(4-hydroxyphenyl)methyl]-8-methyl-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propyl]guanidine?

2-[3-[(2S,8S,11S)-11-[(4-hydroxyphenyl)methyl]-8-methyl-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propyl]guanidine has a molecular weight of 447.50 g/mol, XLogP of -2.41, 6 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2S,8S,11S)-11-[(4-hydroxyphenyl)methyl]-8-methyl-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propyl]guanidine is sourced from PubChem (CID 102412277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).