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

C28H33F3N4O7 — CID 90057105

IUPACN-[(6R,7S,8S,11S,12R)-3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-[(2,5,6-trifluoro-3-pyridinyl)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)nc2F)NC(=O)[C@@H](NC(=O)c2ccccc2O)[C@@H](C)OC1=O
InChIInChI=1S/C28H33F3N4O7/c1-5-12(2)20-28(41)42-14(4)21(34-26(39)16-8-6-7-9-19(16)36)27(40)32-18(22(37)13(3)25(38)33-20)11-15-10-17(29)24(31)35-23(15)30/h6-10,12-14,18,20-22,36-37H,5,11H2,1-4H3,(H,32,40)(H,33,38)(H,34,39)/t12?,13-,14-,18+,20?,21+,22+/m1/s1
InChIKeyMRTUYFFZOMZYQN-UJZBZVHYSA-N
MW594.59 g/mol
LogP1.50
Rot. Bonds6

About N-[(6R,7S,8S,11S,12R)-3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-[(2,5,6-trifluoro-3-pyridinyl)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-[(2,5,6-trifluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-2-hydroxybenzamide (PubChem CID 90057105) has the molecular formula C28H33F3N4O7 and a molecular weight of 594.59 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-[(2,5,6-trifluoro-3-pyridinyl)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-[(2,5,6-trifluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-2-hydroxybenzamide
PubChem CID90057105
Molecular FormulaC28H33F3N4O7
Molecular Weight594.59 g/mol
Exact Mass594.23
IUPAC NameN-[(6R,7S,8S,11S,12R)-3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-[(2,5,6-trifluoro-3-pyridinyl)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)nc2F)NC(=O)[C@@H](NC(=O)c2ccccc2O)[C@@H](C)OC1=O
InChIInChI=1S/C28H33F3N4O7/c1-5-12(2)20-28(41)42-14(4)21(34-26(39)16-8-6-7-9-19(16)36)27(40)32-18(22(37)13(3)25(38)33-20)11-15-10-17(29)24(31)35-23(15)30/h6-10,12-14,18,20-22,36-37H,5,11H2,1-4H3,(H,32,40)(H,33,38)(H,34,39)/t12?,13-,14-,18+,20?,21+,22+/m1/s1
InChIKeyMRTUYFFZOMZYQN-UJZBZVHYSA-N
XLogP1.50
TPSA166.95 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.59
LogP ≤ 51.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[(6R,7S,8S,11S,12R)-3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-[(2,5,6-trifluoro-3-pyridinyl)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-[(2,5,6-trifluoro-3-pyridinyl)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-[(2,5,6-trifluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-2-hydroxybenzamide (CID 90057105) is N-[(6R,7S,8S,11S,12R)-3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-[(2,5,6-trifluoro-3-pyridinyl)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-[(2,5,6-trifluoro-3-pyridinyl)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-[(2,5,6-trifluoro-3-pyridinyl)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)nc2F)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-[(2,5,6-trifluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-2-hydroxybenzamide?
The InChIKey is MRTUYFFZOMZYQN-UJZBZVHYSA-N. The full InChI is InChI=1S/C28H33F3N4O7/c1-5-12(2)20-28(41)42-14(4)21(34-26(39)16-8-6-7-9-19(16)36)27(40)32-18(22(37)13(3)25(38)33-20)11-15-10-17(29)24(31)35-23(15)30/h6-10,12-14,18,20-22,36-37H,5,11H2,1-4H3,(H,32,40)(H,33,38)(H,34,39)/t12?,13-,14-,18+,20?,21+,22+/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-[(2,5,6-trifluoro-3-pyridinyl)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-[(2,5,6-trifluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-2-hydroxybenzamide has a molecular weight of 594.59 g/mol, XLogP of 1.50, 6 rotatable bonds, 5 hydrogen bond donors, and 8 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-[(2,5,6-trifluoro-3-pyridinyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-2-hydroxybenzamide is sourced from PubChem (CID 90057105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).