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

C29H37N3O7 — CID 90057209

IUPACN-[(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
SMILESCC(C)CC1NC(=O)[C@H](C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccccc2O)[C@@H](C)OC1=O
InChIInChI=1S/C29H37N3O7/c1-16(2)14-22-29(38)39-18(4)24(32-27(36)20-12-8-9-13-23(20)33)28(37)30-21(15-19-10-6-5-7-11-19)25(34)17(3)26(35)31-22/h5-13,16-18,21-22,24-25,33-34H,14-15H2,1-4H3,(H,30,37)(H,31,35)(H,32,36)/t17-,18-,21+,22?,24+,25+/m1/s1
InChIKeyJYLJJOOZLVODIR-LWCPVJMASA-N
MW539.63 g/mol
LogP1.69
Rot. Bonds6

About 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

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 (PubChem CID 90057209) has the molecular formula C29H37N3O7 and a molecular weight of 539.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID90057209
Molecular FormulaC29H37N3O7
Molecular Weight539.63 g/mol
Exact Mass539.26
IUPAC NameN-[(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
SMILESCC(C)CC1NC(=O)[C@H](C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccccc2O)[C@@H](C)OC1=O
InChIInChI=1S/C29H37N3O7/c1-16(2)14-22-29(38)39-18(4)24(32-27(36)20-12-8-9-13-23(20)33)28(37)30-21(15-19-10-6-5-7-11-19)25(34)17(3)26(35)31-22/h5-13,16-18,21-22,24-25,33-34H,14-15H2,1-4H3,(H,30,37)(H,31,35)(H,32,36)/t17-,18-,21+,22?,24+,25+/m1/s1
InChIKeyJYLJJOOZLVODIR-LWCPVJMASA-N
XLogP1.69
TPSA154.06 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.63
LogP ≤ 51.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
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-[7,10-dihydroxy-6,12-dimethyl-3-(2-methylpropyl)-2,5-dioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-2-hydroxybenzamide
CID 123574842
N-(8-benzyl-3-cyclopropyl-2,7-dihydroxy-6,12-dimethyl-5,10-dioxo-1-oxa-4,9-diazacyclododec-11-yl)-2-hydroxybenzamide
CID 123579404
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
3-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-6,12-dimethyl-3-(2-methylpropyl)-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide
CID 90057179
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
2-hydroxy-N-[(6R,7S,8S,11S,12R)-7-hydroxy-4,6,12-trimethyl-3-(2-methylpropyl)-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]benzamide
CID 118347158
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CC1NC(=O)[C@H](C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccccc2O)[C@@H](C)OC1=O.
What is the InChIKey of 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?
The InChIKey is JYLJJOOZLVODIR-LWCPVJMASA-N. The full InChI is InChI=1S/C29H37N3O7/c1-16(2)14-22-29(38)39-18(4)24(32-27(36)20-12-8-9-13-23(20)33)28(37)30-21(15-19-10-6-5-7-11-19)25(34)17(3)26(35)31-22/h5-13,16-18,21-22,24-25,33-34H,14-15H2,1-4H3,(H,30,37)(H,31,35)(H,32,36)/t17-,18-,21+,22?,24+,25+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 539.63 g/mol, XLogP of 1.69, 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)-8-benzyl-7-hydroxy-6,12-dimethyl-3-(2-methylpropyl)-2,5,10-trioxo-1-oxa-4,9-diazacyclododec-11-yl]-2-hydroxybenzamide is sourced from PubChem (CID 90057209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).