3-[(2R,5S,8R)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propanamide

C22H32N8O6 — CID 10874810

About 3-[(2R,5S,8R)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propanamide

3-[(2R,5S,8R)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propanamide (PubChem CID 10874810) has the molecular formula C22H32N8O6 and a molecular weight of 504.55 g/mol. Its IUPAC name is 3-[(2R,5S,8R)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-[(2R,5S,8R)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propanamide
• PubChem CID: 10874810
• Molecular Formula: C22H32N8O6
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.24
• IUPAC Name: 3-[(2R,5S,8R)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propanamide
• SMILES: NC(=O)CC[C@H]1NC(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
• InChI: InChI=1S/C22H32N8O6/c23-17(32)8-7-15-20(35)30-16(10-12-3-5-13(31)6-4-12)21(36)29-14(2-1-9-26-22(24)25)19(34)27-11-18(33)28-15/h3-6,14-16,31H,1-2,7-11H2,(H2,23,32)(H,27,34)(H,28,33)(H,29,36)(H,30,35)(H4,24,25,26)/t14-,15-,16+/m1/s1
• InChIKey: GJSNWYCXGVOCMN-OAGGEKHMSA-N
• XLogP: -3.16
• TPSA: 244.12 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	-3.16
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

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 3-[(2R,5S,8R)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propanamide?

The IUPAC name of 3-[(2R,5S,8R)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propanamide (CID 10874810) is 3-[(2R,5S,8R)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propanamide.

What is the SMILES notation for 3-[(2R,5S,8R)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propanamide?

The canonical SMILES for 3-[(2R,5S,8R)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propanamide is NC(=O)CC[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 3-[(2R,5S,8R)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propanamide?

The InChIKey is GJSNWYCXGVOCMN-OAGGEKHMSA-N. The full InChI is InChI=1S/C22H32N8O6/c23-17(32)8-7-15-20(35)30-16(10-12-3-5-13(31)6-4-12)21(36)29-14(2-1-9-26-22(24)25)19(34)27-11-18(33)28-15/h3-6,14-16,31H,1-2,7-11H2,(H2,23,32)(H,27,34)(H,28,33)(H,29,36)(H,30,35)(H4,24,25,26)/t14-,15-,16+/m1/s1.

What are the key properties of 3-[(2R,5S,8R)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propanamide?

3-[(2R,5S,8R)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propanamide has a molecular weight of 504.55 g/mol, XLogP of -3.16, 9 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,5S,8R)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propanamide is sourced from PubChem (CID 10874810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).