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

C30H34F5N3O7 — CID 118347158

IUPAC2-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
SMILESCC(C)CC1C(=O)O[C@H](C)[C@H](NC(=O)c2ccccc2O)C(=O)N[C@@H](Cc2c(F)c(F)c(F)c(F)c2F)[C@@H](O)[C@@H](C)C(=O)N1C
InChIInChI=1S/C30H34F5N3O7/c1-12(2)10-18-30(44)45-14(4)25(37-27(41)15-8-6-7-9-19(15)39)28(42)36-17(26(40)13(3)29(43)38(18)5)11-16-20(31)22(33)24(35)23(34)21(16)32/h6-9,12-14,17-18,25-26,39-40H,10-11H2,1-5H3,(H,36,42)(H,37,41)/t13-,14-,17+,18?,25+,26+/m1/s1
InChIKeyCEFSBZVQKGCNKF-XUVUKKNPSA-N
MW643.61 g/mol
LogP2.73
Rot. Bonds6

About 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

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 (PubChem CID 118347158) has the molecular formula C30H34F5N3O7 and a molecular weight of 643.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID118347158
Molecular FormulaC30H34F5N3O7
Molecular Weight643.61 g/mol
Exact Mass643.23
IUPAC Name2-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
SMILESCC(C)CC1C(=O)O[C@H](C)[C@H](NC(=O)c2ccccc2O)C(=O)N[C@@H](Cc2c(F)c(F)c(F)c(F)c2F)[C@@H](O)[C@@H](C)C(=O)N1C
InChIInChI=1S/C30H34F5N3O7/c1-12(2)10-18-30(44)45-14(4)25(37-27(41)15-8-6-7-9-19(15)39)28(42)36-17(26(40)13(3)29(43)38(18)5)11-16-20(31)22(33)24(35)23(34)21(16)32/h6-9,12-14,17-18,25-26,39-40H,10-11H2,1-5H3,(H,36,42)(H,37,41)/t13-,14-,17+,18?,25+,26+/m1/s1
InChIKeyCEFSBZVQKGCNKF-XUVUKKNPSA-N
XLogP2.73
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.61
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-Benzoyl-L-tyrosine ethyl ester
CID 77033
HMB-Val-Ser-Leu-VE
CID 11752486
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[(1R)-1-(3,5-difluorophenyl)ethyl]-2-hydroxybenzamide
CID 118247008
[(7R,13R)-14-amino-13-hydroxy-14-oxotetradecan-7-yl] (2S)-1-(2-hydroxybenzoyl)-2,3-dihydropyrrole-2-carboxylate
CID 122385860
[(7R,13R)-14-amino-13-hydroxy-14-oxotetradecan-7-yl] (2S)-4-fluoro-1-(2-hydroxybenzoyl)-2,3-dihydropyrrole-2-carboxylate
CID 132047487
[(7R)-14-amino-14-oxotetradecan-7-yl] (2S)-1-(2-hydroxybenzoyl)-2,3-dihydropyrrole-2-carboxylate
CID 132047495
Myxochelin J8
CID 118988700
N-{2-[(3-ethoxypropyl)amino]-2-oxo-1-phenylethyl}-2-hydroxybenzamide
CID 4314757
ethyl (E,4S)-7-amino-4-[[(2S)-3-hydroxy-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate
CID 16724135
ethyl (E,4S)-4-[[(2S)-3-hydroxy-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoyl]amino]-6-methylhept-2-enoate
CID 16724261
ethyl (Z)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-phenylprop-2-enoate
CID 24970741
ethyl (Z)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylprop-2-enoate
CID 24970743

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CC1C(=O)O[C@H](C)[C@H](NC(=O)c2ccccc2O)C(=O)N[C@@H](Cc2c(F)c(F)c(F)c(F)c2F)[C@@H](O)[C@@H](C)C(=O)N1C.
What is the InChIKey of 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?
The InChIKey is CEFSBZVQKGCNKF-XUVUKKNPSA-N. The full InChI is InChI=1S/C30H34F5N3O7/c1-12(2)10-18-30(44)45-14(4)25(37-27(41)15-8-6-7-9-19(15)39)28(42)36-17(26(40)13(3)29(43)38(18)5)11-16-20(31)22(33)24(35)23(34)21(16)32/h6-9,12-14,17-18,25-26,39-40H,10-11H2,1-5H3,(H,36,42)(H,37,41)/t13-,14-,17+,18?,25+,26+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 643.61 g/mol, XLogP of 2.73, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118347158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).