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

C28H28F5N3O8 — CID 118347299

IUPAC2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]benzamide
SMILESC[C@H]1NC(=O)C(C2CCO2)OC(=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
InChIInChI=1S/C28H28F5N3O8/c1-10-23(38)14(9-13-17(29)19(31)21(33)20(32)18(13)30)35-26(40)22(36-25(39)12-5-3-4-6-15(12)37)11(2)34-27(41)24(44-28(10)42)16-7-8-43-16/h3-6,10-11,14,16,22-24,37-38H,7-9H2,1-2H3,(H,34,41)(H,35,40)(H,36,39)/t10-,11-,14+,16?,22+,23+,24?/m1/s1
InChIKeyIWNHGFSVQNRFKP-DUUXHIQHSA-N
MW629.54 g/mol
LogP1.13
Rot. Bonds5

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

2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]benzamide (PubChem CID 118347299) has the molecular formula C28H28F5N3O8 and a molecular weight of 629.54 g/mol. Its IUPAC name is 2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]benzamide.

Molecular Properties

Compound Name2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]benzamide
PubChem CID118347299
Molecular FormulaC28H28F5N3O8
Molecular Weight629.54 g/mol
Exact Mass629.18
IUPAC Name2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]benzamide
SMILESC[C@H]1NC(=O)C(C2CCO2)OC(=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
InChIInChI=1S/C28H28F5N3O8/c1-10-23(38)14(9-13-17(29)19(31)21(33)20(32)18(13)30)35-26(40)22(36-25(39)12-5-3-4-6-15(12)37)11(2)34-27(41)24(44-28(10)42)16-7-8-43-16/h3-6,10-11,14,16,22-24,37-38H,7-9H2,1-2H3,(H,34,41)(H,35,40)(H,36,39)/t10-,11-,14+,16?,22+,23+,24?/m1/s1
InChIKeyIWNHGFSVQNRFKP-DUUXHIQHSA-N
XLogP1.13
TPSA163.29 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.54
LogP ≤ 51.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]benzamide?
The IUPAC name of 2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]benzamide (CID 118347299) is 2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]benzamide.
What is the SMILES notation for 2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]benzamide?
The canonical SMILES for 2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]benzamide is C[C@H]1NC(=O)C(C2CCO2)OC(=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-2-yl)-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]benzamide?
The InChIKey is IWNHGFSVQNRFKP-DUUXHIQHSA-N. The full InChI is InChI=1S/C28H28F5N3O8/c1-10-23(38)14(9-13-17(29)19(31)21(33)20(32)18(13)30)35-26(40)22(36-25(39)12-5-3-4-6-15(12)37)11(2)34-27(41)24(44-28(10)42)16-7-8-43-16/h3-6,10-11,14,16,22-24,37-38H,7-9H2,1-2H3,(H,34,41)(H,35,40)(H,36,39)/t10-,11-,14+,16?,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-2-yl)-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]benzamide?
2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]benzamide has a molecular weight of 629.54 g/mol, XLogP of 1.13, 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-5,11-dimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]benzamide is sourced from PubChem (CID 118347299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).