N-[(6R,7S,8S,11S,12R)-3-benzyl-7-hydroxy-4,6,12-trimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide

C32H31F5N4O7 — CID 73426083

IUPACN-[(6R,7S,8S,11S,12R)-3-benzyl-7-hydroxy-4,6,12-trimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide
SMILESC[C@H]1OC(=O)C(Cc2ccccc2)N(C)C(=O)[C@H](C)[C@H](O)[C@H](Cc2c(F)c(F)c(F)c(F)c2F)NC(=O)[C@H]1NC(=O)c1ncccc1O
InChIInChI=1S/C32H31F5N4O7/c1-14-28(43)18(13-17-21(33)23(35)25(37)24(36)22(17)34)39-29(44)26(40-30(45)27-20(42)10-7-11-38-27)15(2)48-32(47)19(41(3)31(14)46)12-16-8-5-4-6-9-16/h4-11,14-15,18-19,26,28,42-43H,12-13H2,1-3H3,(H,39,44)(H,40,45)/t14-,15-,18+,19?,26+,28+/m1/s1
InChIKeyBAHYRXOIBRTGCW-XQGDUIRASA-N
MW678.61 g/mol
LogP2.32
Rot. Bonds6

About N-[(6R,7S,8S,11S,12R)-3-benzyl-7-hydroxy-4,6,12-trimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide

N-[(6R,7S,8S,11S,12R)-3-benzyl-7-hydroxy-4,6,12-trimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide (PubChem CID 73426083) has the molecular formula C32H31F5N4O7 and a molecular weight of 678.61 g/mol. Its IUPAC name is N-[(6R,7S,8S,11S,12R)-3-benzyl-7-hydroxy-4,6,12-trimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(6R,7S,8S,11S,12R)-3-benzyl-7-hydroxy-4,6,12-trimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide
PubChem CID73426083
Molecular FormulaC32H31F5N4O7
Molecular Weight678.61 g/mol
Exact Mass678.21
IUPAC NameN-[(6R,7S,8S,11S,12R)-3-benzyl-7-hydroxy-4,6,12-trimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide
SMILESC[C@H]1OC(=O)C(Cc2ccccc2)N(C)C(=O)[C@H](C)[C@H](O)[C@H](Cc2c(F)c(F)c(F)c(F)c2F)NC(=O)[C@H]1NC(=O)c1ncccc1O
InChIInChI=1S/C32H31F5N4O7/c1-14-28(43)18(13-17-21(33)23(35)25(37)24(36)22(17)34)39-29(44)26(40-30(45)27-20(42)10-7-11-38-27)15(2)48-32(47)19(41(3)31(14)46)12-16-8-5-4-6-9-16/h4-11,14-15,18-19,26,28,42-43H,12-13H2,1-3H3,(H,39,44)(H,40,45)/t14-,15-,18+,19?,26+,28+/m1/s1
InChIKeyBAHYRXOIBRTGCW-XQGDUIRASA-N
XLogP2.32
TPSA158.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.61
LogP ≤ 52.32
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-[(6R,7S,8S,11S,12R)-3-benzyl-7-hydroxy-4,6,12-trimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(6R,7S,8S,11S,12R)-3-benzyl-7-hydroxy-4,6,12-trimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide?
The IUPAC name of N-[(6R,7S,8S,11S,12R)-3-benzyl-7-hydroxy-4,6,12-trimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide (CID 73426083) is N-[(6R,7S,8S,11S,12R)-3-benzyl-7-hydroxy-4,6,12-trimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide.
What is the SMILES notation for N-[(6R,7S,8S,11S,12R)-3-benzyl-7-hydroxy-4,6,12-trimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide?
The canonical SMILES for N-[(6R,7S,8S,11S,12R)-3-benzyl-7-hydroxy-4,6,12-trimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide is C[C@H]1OC(=O)C(Cc2ccccc2)N(C)C(=O)[C@H](C)[C@H](O)[C@H](Cc2c(F)c(F)c(F)c(F)c2F)NC(=O)[C@H]1NC(=O)c1ncccc1O.
What is the InChIKey of N-[(6R,7S,8S,11S,12R)-3-benzyl-7-hydroxy-4,6,12-trimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide?
The InChIKey is BAHYRXOIBRTGCW-XQGDUIRASA-N. The full InChI is InChI=1S/C32H31F5N4O7/c1-14-28(43)18(13-17-21(33)23(35)25(37)24(36)22(17)34)39-29(44)26(40-30(45)27-20(42)10-7-11-38-27)15(2)48-32(47)19(41(3)31(14)46)12-16-8-5-4-6-9-16/h4-11,14-15,18-19,26,28,42-43H,12-13H2,1-3H3,(H,39,44)(H,40,45)/t14-,15-,18+,19?,26+,28+/m1/s1.
What are the key properties of N-[(6R,7S,8S,11S,12R)-3-benzyl-7-hydroxy-4,6,12-trimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide?
N-[(6R,7S,8S,11S,12R)-3-benzyl-7-hydroxy-4,6,12-trimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide has a molecular weight of 678.61 g/mol, XLogP of 2.32, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6R,7S,8S,11S,12R)-3-benzyl-7-hydroxy-4,6,12-trimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide is sourced from PubChem (CID 73426083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).