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

C28H36N4O7 — CID 90057247

IUPACN-[(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
SMILESCCC(C)C1OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c2ccccc2O)[C@@H](C)NC1=O
InChIInChI=1S/C28H36N4O7/c1-5-15(2)24-27(37)30-17(4)22(32-25(35)19-10-6-7-11-21(19)33)26(36)31-20(13-18-9-8-12-29-14-18)23(34)16(3)28(38)39-24/h6-12,14-17,20,22-24,33-34H,5,13H2,1-4H3,(H,30,37)(H,31,36)(H,32,35)/t15?,16-,17-,20+,22+,23+,24?/m1/s1
InChIKeyDJUZARRXMWURJS-RQOMFDSMSA-N
MW540.62 g/mol
LogP1.09
Rot. Bonds6

About 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

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 (PubChem CID 90057247) has the molecular formula C28H36N4O7 and a molecular weight of 540.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID90057247
Molecular FormulaC28H36N4O7
Molecular Weight540.62 g/mol
Exact Mass540.26
IUPAC NameN-[(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
SMILESCCC(C)C1OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c2ccccc2O)[C@@H](C)NC1=O
InChIInChI=1S/C28H36N4O7/c1-5-15(2)24-27(37)30-17(4)22(32-25(35)19-10-6-7-11-21(19)33)26(36)31-20(13-18-9-8-12-29-14-18)23(34)16(3)28(38)39-24/h6-12,14-17,20,22-24,33-34H,5,13H2,1-4H3,(H,30,37)(H,31,36)(H,32,35)/t15?,16-,17-,20+,22+,23+,24?/m1/s1
InChIKeyDJUZARRXMWURJS-RQOMFDSMSA-N
XLogP1.09
TPSA166.95 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 51.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

N-[(5R,6S,9S,10S,11R)-2-butan-2-yl-11-ethenyl-10-hydroxy-5-methyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide
CID 144587433
2-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(oxetan-2-yl)-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]benzamide
CID 123984281
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-[(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
3-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1-oxa-4,8-diazacyclododec-6-yl]pyridine-2-carboxamide
CID 73426886
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-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-2,7,11-trioxo-12-propan-2-yl-1-oxa-6-azacyclododec-8-yl]-2-hydroxybenzamide
CID 118347144
N-[(3R,6R,7S,8S,11S,12R)-3-[(2R)-butan-2-yl]-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide
CID 155522985
N-[3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide
CID 123232809
3-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-2-propan-2-yl-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide
CID 73427062

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)C1OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c2ccccc2O)[C@@H](C)NC1=O.
What is the InChIKey of 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?
The InChIKey is DJUZARRXMWURJS-RQOMFDSMSA-N. The full InChI is InChI=1S/C28H36N4O7/c1-5-15(2)24-27(37)30-17(4)22(32-25(35)19-10-6-7-11-21(19)33)26(36)31-20(13-18-9-8-12-29-14-18)23(34)16(3)28(38)39-24/h6-12,14-17,20,22-24,33-34H,5,13H2,1-4H3,(H,30,37)(H,31,36)(H,32,35)/t15?,16-,17-,20+,22+,23+,24?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 540.62 g/mol, XLogP of 1.09, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90057247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).