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

C28H31F4N5O7 — CID 118347249

IUPAC2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-1,5,11-trimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]benzamide
SMILESC[C@H]1NC(=O)C(C2CCO2)N(C)C(=O)[C@H](C)[C@H](O)[C@H](Cc2c(F)nc(F)c(F)c2F)NC(=O)[C@H]1NC(=O)c1ccccc1O
InChIInChI=1S/C28H31F4N5O7/c1-11-22(39)15(10-14-18(29)19(30)24(32)36-23(14)31)34-26(41)20(35-25(40)13-6-4-5-7-16(13)38)12(2)33-27(42)21(17-8-9-44-17)37(3)28(11)43/h4-7,11-12,15,17,20-22,38-39H,8-10H2,1-3H3,(H,33,42)(H,34,41)(H,35,40)/t11-,12-,15+,17?,20+,21?,22+/m1/s1
InChIKeySQLLGZUQDMTKEV-LXLLGZQPSA-N
MW625.58 g/mol
LogP0.30
Rot. Bonds5

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

2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-1,5,11-trimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]benzamide (PubChem CID 118347249) has the molecular formula C28H31F4N5O7 and a molecular weight of 625.58 g/mol. Its IUPAC name is 2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-1,5,11-trimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]benzamide.

Molecular Properties

Compound Name2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-1,5,11-trimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]benzamide
PubChem CID118347249
Molecular FormulaC28H31F4N5O7
Molecular Weight625.58 g/mol
Exact Mass625.22
IUPAC Name2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-1,5,11-trimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]benzamide
SMILESC[C@H]1NC(=O)C(C2CCO2)N(C)C(=O)[C@H](C)[C@H](O)[C@H](Cc2c(F)nc(F)c(F)c2F)NC(=O)[C@H]1NC(=O)c1ccccc1O
InChIInChI=1S/C28H31F4N5O7/c1-11-22(39)15(10-14-18(29)19(30)24(32)36-23(14)31)34-26(41)20(35-25(40)13-6-4-5-7-16(13)38)12(2)33-27(42)21(17-8-9-44-17)37(3)28(11)43/h4-7,11-12,15,17,20-22,38-39H,8-10H2,1-3H3,(H,33,42)(H,34,41)(H,35,40)/t11-,12-,15+,17?,20+,21?,22+/m1/s1
InChIKeySQLLGZUQDMTKEV-LXLLGZQPSA-N
XLogP0.30
TPSA170.19 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.58
LogP ≤ 50.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-1,5,11-trimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-1,5,11-trimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]benzamide?
The IUPAC name of 2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-1,5,11-trimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]benzamide (CID 118347249) is 2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-1,5,11-trimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]benzamide.
What is the SMILES notation for 2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-1,5,11-trimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]benzamide?
The canonical SMILES for 2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-1,5,11-trimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]benzamide is C[C@H]1NC(=O)C(C2CCO2)N(C)C(=O)[C@H](C)[C@H](O)[C@H](Cc2c(F)nc(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-1,5,11-trimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]benzamide?
The InChIKey is SQLLGZUQDMTKEV-LXLLGZQPSA-N. The full InChI is InChI=1S/C28H31F4N5O7/c1-11-22(39)15(10-14-18(29)19(30)24(32)36-23(14)31)34-26(41)20(35-25(40)13-6-4-5-7-16(13)38)12(2)33-27(42)21(17-8-9-44-17)37(3)28(11)43/h4-7,11-12,15,17,20-22,38-39H,8-10H2,1-3H3,(H,33,42)(H,34,41)(H,35,40)/t11-,12-,15+,17?,20+,21?,22+/m1/s1.
What are the key properties of 2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-1,5,11-trimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]benzamide?
2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-1,5,11-trimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]benzamide has a molecular weight of 625.58 g/mol, XLogP of 0.30, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-1,5,11-trimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]benzamide is sourced from PubChem (CID 118347249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).