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

C29H32F5N3O7 — CID 118347156

IUPAC2-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
SMILESCC(C)C1C(=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/C29H32F5N3O7/c1-11(2)24-29(43)44-13(4)23(36-26(40)14-8-6-7-9-17(14)38)27(41)35-16(25(39)12(3)28(42)37(24)5)10-15-18(30)20(32)22(34)21(33)19(15)31/h6-9,11-13,16,23-25,38-39H,10H2,1-5H3,(H,35,41)(H,36,40)/t12-,13-,16+,23+,24?,25+/m1/s1
InChIKeyVXUIBPAUDAXPHL-GWGDLIJFSA-N
MW629.58 g/mol
LogP2.34
Rot. Bonds5

About 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

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 (PubChem CID 118347156) has the molecular formula C29H32F5N3O7 and a molecular weight of 629.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID118347156
Molecular FormulaC29H32F5N3O7
Molecular Weight629.58 g/mol
Exact Mass629.22
IUPAC Name2-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
SMILESCC(C)C1C(=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/C29H32F5N3O7/c1-11(2)24-29(43)44-13(4)23(36-26(40)14-8-6-7-9-17(14)38)27(41)35-16(25(39)12(3)28(42)37(24)5)10-15-18(30)20(32)22(34)21(33)19(15)31/h6-9,11-13,16,23-25,38-39H,10H2,1-5H3,(H,35,41)(H,36,40)/t12-,13-,16+,23+,24?,25+/m1/s1
InChIKeyVXUIBPAUDAXPHL-GWGDLIJFSA-N
XLogP2.34
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.58
LogP ≤ 52.34
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-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-3-propan-2-yl-1-oxa-4,9-diazacyclododec-11-yl]benzamide with MolForge

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Related Compounds

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
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-[(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
N-[(6R,7S,8S,11S,12R)-3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-[(2,3,4,5-tetrafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-2-hydroxybenzamide
CID 90057333
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
N-[(5R,6S,9S,10S,11R)-9-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-propan-2-yl-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide;N-[(5R,6S,9S,10S,11R)-9-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-propan-2-yl-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide;N-[(5R,6S,9S,10S,11R)-9-benzyl-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-2-propan-2-yl-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide
CID 158646302
N-[(6R,7S,8S,11S,12R)-8-benzyl-3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-1-oxa-4,9-diazacyclododec-11-yl]-2-hydroxybenzamide
CID 73426472
N-[(5R,6S,9S,10S,11R)-2,9-dibenzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide
CID 90057210
N-[7,10-dihydroxy-6,12-dimethyl-3-(2-methylpropyl)-2,5-dioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-2-hydroxybenzamide
CID 123574842
N-[(6R,7S,8S,11S,12R)-8-benzyl-7-hydroxy-6,12-dimethyl-3-(2-methylpropyl)-2,5,10-trioxo-1-oxa-4,9-diazacyclododec-11-yl]-2-hydroxybenzamide
CID 90057209
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-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C1C(=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-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-3-propan-2-yl-1-oxa-4,9-diazacyclododec-11-yl]benzamide?
The InChIKey is VXUIBPAUDAXPHL-GWGDLIJFSA-N. The full InChI is InChI=1S/C29H32F5N3O7/c1-11(2)24-29(43)44-13(4)23(36-26(40)14-8-6-7-9-17(14)38)27(41)35-16(25(39)12(3)28(42)37(24)5)10-15-18(30)20(32)22(34)21(33)19(15)31/h6-9,11-13,16,23-25,38-39H,10H2,1-5H3,(H,35,41)(H,36,40)/t12-,13-,16+,23+,24?,25+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 629.58 g/mol, XLogP of 2.34, 5 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-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-3-propan-2-yl-1-oxa-4,9-diazacyclododec-11-yl]benzamide is sourced from PubChem (CID 118347156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).