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

C29H33F4N3O7 — CID 90057333

IUPACN-[(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
SMILESCCC(C)C1NC(=O)[C@H](C)[C@H](O)[C@H](Cc2cc(F)c(F)c(F)c2F)NC(=O)[C@@H](NC(=O)c2ccccc2O)[C@@H](C)OC1=O
InChIInChI=1S/C29H33F4N3O7/c1-5-12(2)23-29(42)43-14(4)24(36-27(40)16-8-6-7-9-19(16)37)28(41)34-18(25(38)13(3)26(39)35-23)11-15-10-17(30)21(32)22(33)20(15)31/h6-10,12-14,18,23-25,37-38H,5,11H2,1-4H3,(H,34,41)(H,35,39)(H,36,40)/t12?,13-,14-,18+,23?,24+,25+/m1/s1
InChIKeyHOUWWJYYIRZINB-LHBUAGKWSA-N
MW611.59 g/mol
LogP2.25
Rot. Bonds6

About 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

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 (PubChem CID 90057333) has the molecular formula C29H33F4N3O7 and a molecular weight of 611.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID90057333
Molecular FormulaC29H33F4N3O7
Molecular Weight611.59 g/mol
Exact Mass611.23
IUPAC NameN-[(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
SMILESCCC(C)C1NC(=O)[C@H](C)[C@H](O)[C@H](Cc2cc(F)c(F)c(F)c2F)NC(=O)[C@@H](NC(=O)c2ccccc2O)[C@@H](C)OC1=O
InChIInChI=1S/C29H33F4N3O7/c1-5-12(2)23-29(42)43-14(4)24(36-27(40)16-8-6-7-9-19(16)37)28(41)34-18(25(38)13(3)26(39)35-23)11-15-10-17(30)21(32)22(33)20(15)31/h6-10,12-14,18,23-25,37-38H,5,11H2,1-4H3,(H,34,41)(H,35,39)(H,36,40)/t12?,13-,14-,18+,23?,24+,25+/m1/s1
InChIKeyHOUWWJYYIRZINB-LHBUAGKWSA-N
XLogP2.25
TPSA154.06 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.59
LogP ≤ 52.25
H-Bond Donors ≤ 55
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 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)C1NC(=O)[C@H](C)[C@H](O)[C@H](Cc2cc(F)c(F)c(F)c2F)NC(=O)[C@@H](NC(=O)c2ccccc2O)[C@@H](C)OC1=O.
What is the InChIKey of 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?
The InChIKey is HOUWWJYYIRZINB-LHBUAGKWSA-N. The full InChI is InChI=1S/C29H33F4N3O7/c1-5-12(2)23-29(42)43-14(4)24(36-27(40)16-8-6-7-9-19(16)37)28(41)34-18(25(38)13(3)26(39)35-23)11-15-10-17(30)21(32)22(33)20(15)31/h6-10,12-14,18,23-25,37-38H,5,11H2,1-4H3,(H,34,41)(H,35,39)(H,36,40)/t12?,13-,14-,18+,23?,24+,25+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 611.59 g/mol, XLogP of 2.25, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90057333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).