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

C29H37N3O7 — CID 73426574

IUPACN-[(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
SMILESCC(C)CC1OC(=O)[C@H](C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccccc2O)[C@@H](C)NC1=O
InChIInChI=1S/C29H37N3O7/c1-16(2)14-23-27(36)30-18(4)24(32-26(35)20-12-8-9-13-22(20)33)28(37)31-21(15-19-10-6-5-7-11-19)25(34)17(3)29(38)39-23/h5-13,16-18,21,23-25,33-34H,14-15H2,1-4H3,(H,30,36)(H,31,37)(H,32,35)/t17-,18-,21+,23?,24+,25+/m1/s1
InChIKeyYQKYEHUTFVDZQD-IHZJRAOHSA-N
MW539.63 g/mol
LogP1.69
Rot. Bonds6

About 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

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 (PubChem CID 73426574) has the molecular formula C29H37N3O7 and a molecular weight of 539.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID73426574
Molecular FormulaC29H37N3O7
Molecular Weight539.63 g/mol
Exact Mass539.26
IUPAC NameN-[(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
SMILESCC(C)CC1OC(=O)[C@H](C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccccc2O)[C@@H](C)NC1=O
InChIInChI=1S/C29H37N3O7/c1-16(2)14-23-27(36)30-18(4)24(32-26(35)20-12-8-9-13-22(20)33)28(37)31-21(15-19-10-6-5-7-11-19)25(34)17(3)29(38)39-23/h5-13,16-18,21,23-25,33-34H,14-15H2,1-4H3,(H,30,36)(H,31,37)(H,32,35)/t17-,18-,21+,23?,24+,25+/m1/s1
InChIKeyYQKYEHUTFVDZQD-IHZJRAOHSA-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-[(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 with MolForge

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Related Compounds

2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-[(4,5,6-trifluoro-2-methyl-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]benzamide
CID 118347134
N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide
CID 73426470
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-3,7,12-trioxo-2-propan-2-yl-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide
CID 90057212
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)-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-(2,9-dibenzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1-oxa-4,8-diazacyclododec-6-yl)-3-hydroxypyridine-2-carboxamide
CID 123423651
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)-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-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
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-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1-oxa-6-azacyclododec-8-yl]-2-hydroxybenzamide
CID 118347270

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CC1OC(=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-2-(2-methylpropyl)-3,7,12-trioxo-1-oxa-4,8-diazacyclododec-6-yl]-2-hydroxybenzamide?
The InChIKey is YQKYEHUTFVDZQD-IHZJRAOHSA-N. The full InChI is InChI=1S/C29H37N3O7/c1-16(2)14-23-27(36)30-18(4)24(32-26(35)20-12-8-9-13-22(20)33)28(37)31-21(15-19-10-6-5-7-11-19)25(34)17(3)29(38)39-23/h5-13,16-18,21,23-25,33-34H,14-15H2,1-4H3,(H,30,36)(H,31,37)(H,32,35)/t17-,18-,21+,23?,24+,25+/m1/s1.
What are the key properties of 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?
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 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-[(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 is sourced from PubChem (CID 73426574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).