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

C85H109N11O19 — CID 158646302

IUPACN-[(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
SMILESCC(C)C1C(=O)N[C@H](C)[C@H](NC(=O)c2ccccc2O)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@@H](C)C(=O)N1C.CC(C)C1NC(=O)[C@H](C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccccc2O)[C@@H](C)NC1=O.CC(C)C1OC(=O)[C@H](C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccccc2O)[C@@H](C)NC1=O
InChIInChI=1S/C29H38N4O6.C28H36N4O6.C28H35N3O7/c1-16(2)24-28(38)30-18(4)23(32-26(36)20-13-9-10-14-22(20)34)27(37)31-21(15-19-11-7-6-8-12-19)25(35)17(3)29(39)33(24)5;1-15(2)22-27(37)29-17(4)23(32-26(36)19-12-8-9-13-21(19)33)28(38)30-20(14-18-10-6-5-7-11-18)24(34)16(3)25(35)31-22;1-15(2)24-27(36)29-17(4)22(31-25(34)19-12-8-9-13-21(19)32)26(35)30-20(14-18-10-6-5-7-11-18)23(33)16(3)28(37)38-24/h6-14,16-18,21,23-25,34-35H,15H2,1-5H3,(H,30,38)(H,31,37)(H,32,36);5-13,15-17,20,22-24,33-34H,14H2,1-4H3,(H,29,37)(H,30,38)(H,31,35)(H,32,36);5-13,15-17,20,22-24,32-33H,14H2,1-4H3,(H,29,36)(H,30,35)(H,31,34)/t17-,18-,21+,23+,24?,25+;16-,17-,20+,22?,23+,24+;16-,17-,20+,22+,23+,24?/m111/s1
InChIKeyIAZXBPUPFGMHOT-WLVHPAKMSA-N
MW1588.86 g/mol
LogP3.39
Rot. Bonds15

About 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

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 (PubChem CID 158646302) has the molecular formula C85H109N11O19 and a molecular weight of 1588.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID158646302
Molecular FormulaC85H109N11O19
Molecular Weight1588.86 g/mol
Exact Mass1587.79
IUPAC NameN-[(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
SMILESCC(C)C1C(=O)N[C@H](C)[C@H](NC(=O)c2ccccc2O)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@@H](C)C(=O)N1C.CC(C)C1NC(=O)[C@H](C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccccc2O)[C@@H](C)NC1=O.CC(C)C1OC(=O)[C@H](C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccccc2O)[C@@H](C)NC1=O
InChIInChI=1S/C29H38N4O6.C28H36N4O6.C28H35N3O7/c1-16(2)24-28(38)30-18(4)23(32-26(36)20-13-9-10-14-22(20)34)27(37)31-21(15-19-11-7-6-8-12-19)25(35)17(3)29(39)33(24)5;1-15(2)22-27(37)29-17(4)23(32-26(36)19-12-8-9-13-21(19)33)28(38)30-20(14-18-10-6-5-7-11-18)24(34)16(3)25(35)31-22;1-15(2)24-27(36)29-17(4)22(31-25(34)19-12-8-9-13-21(19)32)26(35)30-20(14-18-10-6-5-7-11-18)23(33)16(3)28(37)38-24/h6-14,16-18,21,23-25,34-35H,15H2,1-5H3,(H,30,38)(H,31,37)(H,32,36);5-13,15-17,20,22-24,33-34H,14H2,1-4H3,(H,29,37)(H,30,38)(H,31,35)(H,32,36);5-13,15-17,20,22-24,32-33H,14H2,1-4H3,(H,29,36)(H,30,35)(H,31,34)/t17-,18-,21+,23+,24?,25+;16-,17-,20+,22?,23+,24+;16-,17-,20+,22+,23+,24?/m111/s1
InChIKeyIAZXBPUPFGMHOT-WLVHPAKMSA-N
XLogP3.39
TPSA458.99 Ų
H-Bond Donors16
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001588.86
LogP ≤ 53.39
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1019

Analyze 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 with MolForge

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Related Compounds

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
CID 90057212
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
N-[(5R,6S,9S,10S,11R)-9-benzyl-2-butan-2-yl-10-hydroxy-4,5,11-trimethyl-3,7,12-trioxo-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide
CID 118351102
N-[(5R,6S,9S,10S,11R)-9-benzyl-10-hydroxy-5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide
CID 73426574
N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-2,7,11-trioxo-12-propan-2-yl-1-oxa-6-azacyclododec-8-yl]-2-hydroxybenzamide
CID 118347144
N-[(5R,6S,9S,10S,11R)-2-butan-2-yl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide
CID 90057247
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
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
N-[(5R,6S,9S,10S,11R)-9-benzyl-2-cyclopropyl-10-hydroxy-4,5,11-trimethyl-3,7,12-trioxo-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide
CID 118351190
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)-9-benzyl-10-hydroxy-4,5,11-trimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide
CID 118351071
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C1C(=O)N[C@H](C)[C@H](NC(=O)c2ccccc2O)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@@H](C)C(=O)N1C.CC(C)C1NC(=O)[C@H](C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccccc2O)[C@@H](C)NC1=O.CC(C)C1OC(=O)[C@H](C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccccc2O)[C@@H](C)NC1=O.
What is the InChIKey of 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?
The InChIKey is IAZXBPUPFGMHOT-WLVHPAKMSA-N. The full InChI is InChI=1S/C29H38N4O6.C28H36N4O6.C28H35N3O7/c1-16(2)24-28(38)30-18(4)23(32-26(36)20-13-9-10-14-22(20)34)27(37)31-21(15-19-11-7-6-8-12-19)25(35)17(3)29(39)33(24)5;1-15(2)22-27(37)29-17(4)23(32-26(36)19-12-8-9-13-21(19)33)28(38)30-20(14-18-10-6-5-7-11-18)24(34)16(3)25(35)31-22;1-15(2)24-27(36)29-17(4)22(31-25(34)19-12-8-9-13-21(19)32)26(35)30-20(14-18-10-6-5-7-11-18)23(33)16(3)28(37)38-24/h6-14,16-18,21,23-25,34-35H,15H2,1-5H3,(H,30,38)(H,31,37)(H,32,36);5-13,15-17,20,22-24,33-34H,14H2,1-4H3,(H,29,37)(H,30,38)(H,31,35)(H,32,36);5-13,15-17,20,22-24,32-33H,14H2,1-4H3,(H,29,36)(H,30,35)(H,31,34)/t17-,18-,21+,23+,24?,25+;16-,17-,20+,22?,23+,24+;16-,17-,20+,22+,23+,24?/m111/s1.
What are the key properties of 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?
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 has a molecular weight of 1588.86 g/mol, XLogP of 3.39, 15 rotatable bonds, 16 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158646302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).