2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]benzamide

C28H29F5N4O7 — CID 90057094

About 2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]benzamide

2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]benzamide (PubChem CID 90057094) has the molecular formula C28H29F5N4O7 and a molecular weight of 628.55 g/mol. Its IUPAC name is 2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]benzamide.

Molecular Properties

• Compound Name: 2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]benzamide
• PubChem CID: 90057094
• Molecular Formula: C28H29F5N4O7
• Molecular Weight: 628.55 g/mol
• Exact Mass: 628.20
• IUPAC Name: 2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]benzamide
• SMILES: C[C@H]1NC(=O)C(C2COC2)NC(=O)[C@H](C)[C@H](O)[C@H](Cc2c(F)c(F)c(F)c(F)c2F)NC(=O)[C@H]1NC(=O)c1ccccc1O
• InChI: InChI=1S/C28H29F5N4O7/c1-10-24(39)15(7-14-17(29)19(31)21(33)20(32)18(14)30)35-27(42)22(36-26(41)13-5-3-4-6-16(13)38)11(2)34-28(43)23(37-25(10)40)12-8-44-9-12/h3-6,10-12,15,22-24,38-39H,7-9H2,1-2H3,(H,34,43)(H,35,42)(H,36,41)(H,37,40)/t10-,11-,15+,22+,23?,24+/m1/s1
• InChIKey: ZIPJETASCAKMQI-PRFMUSHWSA-N
• XLogP: 0.56
• TPSA: 166.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.55
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]benzamide?

The IUPAC name of 2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]benzamide (CID 90057094) is 2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]benzamide.

What is the SMILES notation for 2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]benzamide?

The canonical SMILES for 2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]benzamide is C[C@H]1NC(=O)C(C2COC2)NC(=O)[C@H](C)[C@H](O)[C@H](Cc2c(F)c(F)c(F)c(F)c2F)NC(=O)[C@H]1NC(=O)c1ccccc1O.

What is the InChIKey of 2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]benzamide?

The InChIKey is ZIPJETASCAKMQI-PRFMUSHWSA-N. The full InChI is InChI=1S/C28H29F5N4O7/c1-10-24(39)15(7-14-17(29)19(31)21(33)20(32)18(14)30)35-27(42)22(36-26(41)13-5-3-4-6-16(13)38)11(2)34-28(43)23(37-25(10)40)12-8-44-9-12/h3-6,10-12,15,22-24,38-39H,7-9H2,1-2H3,(H,34,43)(H,35,42)(H,36,41)(H,37,40)/t10-,11-,15+,22+,23?,24+/m1/s1.

What are the key properties of 2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]benzamide?

2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]benzamide has a molecular weight of 628.55 g/mol, XLogP of 0.56, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]benzamide is sourced from PubChem (CID 90057094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).