N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide

C32H29F5N2O8 — CID 118347159

IUPACN-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide
SMILESC[C@H]1OC(=O)C(Cc2ccccc2)OC(=O)[C@H](C)[C@H](O)[C@H](Cc2c(F)c(F)c(F)c(F)c2F)NC(=O)[C@H]1NC(=O)c1ccccc1O
InChIInChI=1S/C32H29F5N2O8/c1-14-28(41)19(13-18-22(33)24(35)26(37)25(36)23(18)34)38-30(43)27(39-29(42)17-10-6-7-11-20(17)40)15(2)46-32(45)21(47-31(14)44)12-16-8-4-3-5-9-16/h3-11,14-15,19,21,27-28,40-41H,12-13H2,1-2H3,(H,38,43)(H,39,42)/t14-,15-,19+,21?,27+,28+/m1/s1
InChIKeyWWTPGZVMTLDSGR-DZXWJXQPSA-N
MW664.58 g/mol
LogP3.01
Rot. Bonds6

About N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide

N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide (PubChem CID 118347159) has the molecular formula C32H29F5N2O8 and a molecular weight of 664.58 g/mol. Its IUPAC name is N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide
PubChem CID118347159
Molecular FormulaC32H29F5N2O8
Molecular Weight664.58 g/mol
Exact Mass664.18
IUPAC NameN-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide
SMILESC[C@H]1OC(=O)C(Cc2ccccc2)OC(=O)[C@H](C)[C@H](O)[C@H](Cc2c(F)c(F)c(F)c(F)c2F)NC(=O)[C@H]1NC(=O)c1ccccc1O
InChIInChI=1S/C32H29F5N2O8/c1-14-28(41)19(13-18-22(33)24(35)26(37)25(36)23(18)34)38-30(43)27(39-29(42)17-10-6-7-11-20(17)40)15(2)46-32(45)21(47-31(14)44)12-16-8-4-3-5-9-16/h3-11,14-15,19,21,27-28,40-41H,12-13H2,1-2H3,(H,38,43)(H,39,42)/t14-,15-,19+,21?,27+,28+/m1/s1
InChIKeyWWTPGZVMTLDSGR-DZXWJXQPSA-N
XLogP3.01
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.58
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide?
The IUPAC name of N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide (CID 118347159) is N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide.
What is the SMILES notation for N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide?
The canonical SMILES for N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide is C[C@H]1OC(=O)C(Cc2ccccc2)OC(=O)[C@H](C)[C@H](O)[C@H](Cc2c(F)c(F)c(F)c(F)c2F)NC(=O)[C@H]1NC(=O)c1ccccc1O.
What is the InChIKey of N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide?
The InChIKey is WWTPGZVMTLDSGR-DZXWJXQPSA-N. The full InChI is InChI=1S/C32H29F5N2O8/c1-14-28(41)19(13-18-22(33)24(35)26(37)25(36)23(18)34)38-30(43)27(39-29(42)17-10-6-7-11-20(17)40)15(2)46-32(45)21(47-31(14)44)12-16-8-4-3-5-9-16/h3-11,14-15,19,21,27-28,40-41H,12-13H2,1-2H3,(H,38,43)(H,39,42)/t14-,15-,19+,21?,27+,28+/m1/s1.
What are the key properties of N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide?
N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide has a molecular weight of 664.58 g/mol, XLogP of 3.01, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4-dioxa-8-azacyclododec-6-yl]-2-hydroxybenzamide is sourced from PubChem (CID 118347159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).