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

C27H32N4O7 — CID 118347170

IUPACN-[(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
SMILESC[C@H]1CC(=O)C(C2CC2)OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@H]1NC(=O)c1ncccc1O
InChIInChI=1S/C27H32N4O7/c1-14-11-20(33)24(17-7-8-17)38-27(37)15(2)23(34)18(12-16-5-3-9-28-13-16)30-25(35)21(14)31-26(36)22-19(32)6-4-10-29-22/h3-6,9-10,13-15,17-18,21,23-24,32,34H,7-8,11-12H2,1-2H3,(H,30,35)(H,31,36)/t14-,15+,18-,21-,23-,24?/m0/s1
InChIKeyRWBULUUASBUZDY-GBWFYCFVSA-N
MW524.57 g/mol
LogP0.94
Rot. Bonds5

About 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

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 (PubChem CID 118347170) has the molecular formula C27H32N4O7 and a molecular weight of 524.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID118347170
Molecular FormulaC27H32N4O7
Molecular Weight524.57 g/mol
Exact Mass524.23
IUPAC NameN-[(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
SMILESC[C@H]1CC(=O)C(C2CC2)OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@H]1NC(=O)c1ncccc1O
InChIInChI=1S/C27H32N4O7/c1-14-11-20(33)24(17-7-8-17)38-27(37)15(2)23(34)18(12-16-5-3-9-28-13-16)30-25(35)21(14)31-26(36)22-19(32)6-4-10-29-22/h3-6,9-10,13-15,17-18,21,23-24,32,34H,7-8,11-12H2,1-2H3,(H,30,35)(H,31,36)/t14-,15+,18-,21-,23-,24?/m0/s1
InChIKeyRWBULUUASBUZDY-GBWFYCFVSA-N
XLogP0.94
TPSA167.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-[(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-[(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-[(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
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-[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-[(5R,6S,9S,10S,11R)-2-cyclobutyl-10-hydroxy-1,4,5,11-tetramethyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide
CID 118351039
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
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
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
3-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-4,5,11-trimethyl-3,7,12-trioxo-2-propan-2-yl-9-(pyridin-3-ylmethyl)-1,4,8-triazacyclododec-6-yl]pyridine-2-carboxamide
CID 118351032

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CC(=O)C(C2CC2)OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@H]1NC(=O)c1ncccc1O.
What is the InChIKey of 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?
The InChIKey is RWBULUUASBUZDY-GBWFYCFVSA-N. The full InChI is InChI=1S/C27H32N4O7/c1-14-11-20(33)24(17-7-8-17)38-27(37)15(2)23(34)18(12-16-5-3-9-28-13-16)30-25(35)21(14)31-26(36)22-19(32)6-4-10-29-22/h3-6,9-10,13-15,17-18,21,23-24,32,34H,7-8,11-12H2,1-2H3,(H,30,35)(H,31,36)/t14-,15+,18-,21-,23-,24?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 524.57 g/mol, XLogP of 0.94, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118347170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).