N-[(5R,6S,9S,10S,11R)-9-benzyl-2-cyclopropyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide

C27H33N5O6 — CID 90057356

IUPACN-[(5R,6S,9S,10S,11R)-9-benzyl-2-cyclopropyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide
SMILESC[C@H]1NC(=O)C(C2CC2)NC(=O)[C@H](C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H]1NC(=O)c1ncccc1O
InChIInChI=1S/C27H33N5O6/c1-14-23(34)18(13-16-7-4-3-5-8-16)30-25(36)20(31-27(38)22-19(33)9-6-12-28-22)15(2)29-26(37)21(17-10-11-17)32-24(14)35/h3-9,12,14-15,17-18,20-21,23,33-34H,10-11,13H2,1-2H3,(H,29,37)(H,30,36)(H,31,38)(H,32,35)/t14-,15-,18+,20+,21?,23+/m1/s1
InChIKeySRHCCCKMHIBMHI-CJOFECNUSA-N
MW523.59 g/mol
LogP0.02
Rot. Bonds5

About N-[(5R,6S,9S,10S,11R)-9-benzyl-2-cyclopropyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide

N-[(5R,6S,9S,10S,11R)-9-benzyl-2-cyclopropyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide (PubChem CID 90057356) has the molecular formula C27H33N5O6 and a molecular weight of 523.59 g/mol. Its IUPAC name is N-[(5R,6S,9S,10S,11R)-9-benzyl-2-cyclopropyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(5R,6S,9S,10S,11R)-9-benzyl-2-cyclopropyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide
PubChem CID90057356
Molecular FormulaC27H33N5O6
Molecular Weight523.59 g/mol
Exact Mass523.24
IUPAC NameN-[(5R,6S,9S,10S,11R)-9-benzyl-2-cyclopropyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide
SMILESC[C@H]1NC(=O)C(C2CC2)NC(=O)[C@H](C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H]1NC(=O)c1ncccc1O
InChIInChI=1S/C27H33N5O6/c1-14-23(34)18(13-16-7-4-3-5-8-16)30-25(36)20(31-27(38)22-19(33)9-6-12-28-22)15(2)29-26(37)21(17-10-11-17)32-24(14)35/h3-9,12,14-15,17-18,20-21,23,33-34H,10-11,13H2,1-2H3,(H,29,37)(H,30,36)(H,31,38)(H,32,35)/t14-,15-,18+,20+,21?,23+/m1/s1
InChIKeySRHCCCKMHIBMHI-CJOFECNUSA-N
XLogP0.02
TPSA169.75 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.59
LogP ≤ 50.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze N-[(5R,6S,9S,10S,11R)-9-benzyl-2-cyclopropyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide with MolForge

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Related Compounds

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-12-cyclobutyl-4-hydroxy-3,9-dimethyl-2,7,11-trioxo-1,6-diazacyclododec-8-yl]-3-hydroxypyridine-2-carboxamide
CID 118347200
N-[2-cyclobutyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide
CID 123232735
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
N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide
CID 118347119
3-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide
CID 73427064
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-[9-benzyl-10-hydroxy-5,11-dimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide
CID 123705390
N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-12-(oxetan-3-yl)-2,7,11-trioxo-1-oxa-6-azacyclododec-8-yl]-3-hydroxypyridine-2-carboxamide
CID 118347204
3-hydroxy-N-[10-hydroxy-5,11-dimethyl-2-(2-methylpropyl)-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide
CID 123416356
N-[(6R,7S,8S,11S,12R)-3-benzyl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide
CID 90057177
N-[(3R,4S,5S,8S,9S)-12-cyclopropyl-4-hydroxy-3,9-dimethyl-2,7,11-trioxo-5-(pyridin-3-ylmethyl)-1-oxa-6-azacyclododec-8-yl]-3-hydroxypyridine-2-carboxamide
CID 118347170

Frequently Asked Questions

What is the IUPAC name of N-[(5R,6S,9S,10S,11R)-9-benzyl-2-cyclopropyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide?
The IUPAC name of N-[(5R,6S,9S,10S,11R)-9-benzyl-2-cyclopropyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide (CID 90057356) is N-[(5R,6S,9S,10S,11R)-9-benzyl-2-cyclopropyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide.
What is the SMILES notation for N-[(5R,6S,9S,10S,11R)-9-benzyl-2-cyclopropyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide?
The canonical SMILES for N-[(5R,6S,9S,10S,11R)-9-benzyl-2-cyclopropyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide is C[C@H]1NC(=O)C(C2CC2)NC(=O)[C@H](C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H]1NC(=O)c1ncccc1O.
What is the InChIKey of N-[(5R,6S,9S,10S,11R)-9-benzyl-2-cyclopropyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide?
The InChIKey is SRHCCCKMHIBMHI-CJOFECNUSA-N. The full InChI is InChI=1S/C27H33N5O6/c1-14-23(34)18(13-16-7-4-3-5-8-16)30-25(36)20(31-27(38)22-19(33)9-6-12-28-22)15(2)29-26(37)21(17-10-11-17)32-24(14)35/h3-9,12,14-15,17-18,20-21,23,33-34H,10-11,13H2,1-2H3,(H,29,37)(H,30,36)(H,31,38)(H,32,35)/t14-,15-,18+,20+,21?,23+/m1/s1.
What are the key properties of N-[(5R,6S,9S,10S,11R)-9-benzyl-2-cyclopropyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide?
N-[(5R,6S,9S,10S,11R)-9-benzyl-2-cyclopropyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide has a molecular weight of 523.59 g/mol, XLogP of 0.02, 5 rotatable bonds, 6 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-2-cyclopropyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide is sourced from PubChem (CID 90057356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).