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

C29H35F3N4O7 — CID 118347134

IUPAC2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-[(4,5,6-trifluoro-2-methyl-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]benzamide
SMILESCc1nc(F)c(F)c(F)c1C[C@@H]1NC(=O)[C@@H](NC(=O)c2ccccc2O)[C@@H](C)NC(=O)C(CC(C)C)OC(=O)[C@H](C)[C@@H]1O
InChIInChI=1S/C29H35F3N4O7/c1-12(2)10-20-27(40)34-15(5)23(36-26(39)16-8-6-7-9-19(16)37)28(41)35-18(24(38)13(3)29(42)43-20)11-17-14(4)33-25(32)22(31)21(17)30/h6-9,12-13,15,18,20,23-24,37-38H,10-11H2,1-5H3,(H,34,40)(H,35,41)(H,36,39)/t13-,15-,18+,20?,23+,24+/m1/s1
InChIKeyAUPBBMKJLTUHDM-DVQHYABISA-N
MW608.61 g/mol
LogP1.81
Rot. Bonds6

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

2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-[(4,5,6-trifluoro-2-methyl-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]benzamide (PubChem CID 118347134) has the molecular formula C29H35F3N4O7 and a molecular weight of 608.61 g/mol. Its IUPAC name is 2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-[(4,5,6-trifluoro-2-methyl-3-pyridinyl)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-(2-methylpropyl)-3,7,12-trioxo-9-[(4,5,6-trifluoro-2-methyl-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]benzamide
PubChem CID118347134
Molecular FormulaC29H35F3N4O7
Molecular Weight608.61 g/mol
Exact Mass608.25
IUPAC Name2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-[(4,5,6-trifluoro-2-methyl-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]benzamide
SMILESCc1nc(F)c(F)c(F)c1C[C@@H]1NC(=O)[C@@H](NC(=O)c2ccccc2O)[C@@H](C)NC(=O)C(CC(C)C)OC(=O)[C@H](C)[C@@H]1O
InChIInChI=1S/C29H35F3N4O7/c1-12(2)10-20-27(40)34-15(5)23(36-26(39)16-8-6-7-9-19(16)37)28(41)35-18(24(38)13(3)29(42)43-20)11-17-14(4)33-25(32)22(31)21(17)30/h6-9,12-13,15,18,20,23-24,37-38H,10-11H2,1-5H3,(H,34,40)(H,35,41)(H,36,39)/t13-,15-,18+,20?,23+,24+/m1/s1
InChIKeyAUPBBMKJLTUHDM-DVQHYABISA-N
XLogP1.81
TPSA166.95 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.61
LogP ≤ 51.81
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-5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-[(4,5,6-trifluoro-2-methyl-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]benzamide with MolForge

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Related Compounds

N-[(5R,6S,9S,10S,11R)-9-benzyl-10-hydroxy-5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide
CID 73426574
2-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-9-[(4,5,6-trifluoro-2-methyl-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]benzamide
CID 123168575
N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide
CID 73426470
2-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-4,6,12-trimethyl-3-(2-methylpropyl)-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]benzamide
CID 118347158
N-[(5R,6S,9S,10S,11R)-2-cyclopropyl-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide
CID 118347247
2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-2-propan-2-yl-1,4,8-triazacyclododec-6-yl]benzamide
CID 73426778
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
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
2-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-4,6,12-trimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-3-propan-2-yl-1-oxa-4,9-diazacyclododec-11-yl]benzamide
CID 118347156
N-[(5R,6S,9S,10S,11R)-2-butan-2-yl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide
CID 90057247
2-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-4,6,12-trimethyl-3-(oxetan-2-yl)-2,5,10-trioxo-8-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]benzamide
CID 118347243
3-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]pyridine-2-carboxamide
CID 123866382

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-[(4,5,6-trifluoro-2-methyl-3-pyridinyl)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-(2-methylpropyl)-3,7,12-trioxo-9-[(4,5,6-trifluoro-2-methyl-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]benzamide (CID 118347134) is 2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-[(4,5,6-trifluoro-2-methyl-3-pyridinyl)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-(2-methylpropyl)-3,7,12-trioxo-9-[(4,5,6-trifluoro-2-methyl-3-pyridinyl)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-(2-methylpropyl)-3,7,12-trioxo-9-[(4,5,6-trifluoro-2-methyl-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]benzamide is Cc1nc(F)c(F)c(F)c1C[C@@H]1NC(=O)[C@@H](NC(=O)c2ccccc2O)[C@@H](C)NC(=O)C(CC(C)C)OC(=O)[C@H](C)[C@@H]1O.
What is the InChIKey of 2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-[(4,5,6-trifluoro-2-methyl-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]benzamide?
The InChIKey is AUPBBMKJLTUHDM-DVQHYABISA-N. The full InChI is InChI=1S/C29H35F3N4O7/c1-12(2)10-20-27(40)34-15(5)23(36-26(39)16-8-6-7-9-19(16)37)28(41)35-18(24(38)13(3)29(42)43-20)11-17-14(4)33-25(32)22(31)21(17)30/h6-9,12-13,15,18,20,23-24,37-38H,10-11H2,1-5H3,(H,34,40)(H,35,41)(H,36,39)/t13-,15-,18+,20?,23+,24+/m1/s1.
What are the key properties of 2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-[(4,5,6-trifluoro-2-methyl-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]benzamide?
2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-[(4,5,6-trifluoro-2-methyl-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]benzamide has a molecular weight of 608.61 g/mol, XLogP of 1.81, 6 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-(2-methylpropyl)-3,7,12-trioxo-9-[(4,5,6-trifluoro-2-methyl-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]benzamide is sourced from PubChem (CID 118347134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).