N-[(3R,6S,7R,8S,11S,12R)-3-cyclohexyl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide

C29H37N5O7 — CID 155554534

IUPACN-[(3R,6S,7R,8S,11S,12R)-3-cyclohexyl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide
SMILESC[C@@H]1C(=O)N[C@H](C2CCCCC2)C(=O)O[C@H](C)[C@H](NC(=O)c2ncccc2O)C(=O)N[C@@H](Cc2cccnc2)[C@@H]1O
InChIInChI=1S/C29H37N5O7/c1-16-25(36)20(14-18-8-6-12-30-15-18)32-27(38)22(33-28(39)24-21(35)11-7-13-31-24)17(2)41-29(40)23(34-26(16)37)19-9-4-3-5-10-19/h6-8,11-13,15-17,19-20,22-23,25,35-36H,3-5,9-10,14H2,1-2H3,(H,32,38)(H,33,39)(H,34,37)/t16-,17+,20-,22-,23+,25+/m0/s1
InChIKeyJISHFQFGLBLSSX-VNRFVBHESA-N
MW567.64 g/mol
LogP1.02
Rot. Bonds5

About N-[(3R,6S,7R,8S,11S,12R)-3-cyclohexyl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide

N-[(3R,6S,7R,8S,11S,12R)-3-cyclohexyl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide (PubChem CID 155554534) has the molecular formula C29H37N5O7 and a molecular weight of 567.64 g/mol. Its IUPAC name is N-[(3R,6S,7R,8S,11S,12R)-3-cyclohexyl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3R,6S,7R,8S,11S,12R)-3-cyclohexyl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide
PubChem CID155554534
Molecular FormulaC29H37N5O7
Molecular Weight567.64 g/mol
Exact Mass567.27
IUPAC NameN-[(3R,6S,7R,8S,11S,12R)-3-cyclohexyl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide
SMILESC[C@@H]1C(=O)N[C@H](C2CCCCC2)C(=O)O[C@H](C)[C@H](NC(=O)c2ncccc2O)C(=O)N[C@@H](Cc2cccnc2)[C@@H]1O
InChIInChI=1S/C29H37N5O7/c1-16-25(36)20(14-18-8-6-12-30-15-18)32-27(38)22(33-28(39)24-21(35)11-7-13-31-24)17(2)41-29(40)23(34-26(16)37)19-9-4-3-5-10-19/h6-8,11-13,15-17,19-20,22-23,25,35-36H,3-5,9-10,14H2,1-2H3,(H,32,38)(H,33,39)(H,34,37)/t16-,17+,20-,22-,23+,25+/m0/s1
InChIKeyJISHFQFGLBLSSX-VNRFVBHESA-N
XLogP1.02
TPSA179.84 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.64
LogP ≤ 51.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze N-[(3R,6S,7R,8S,11S,12R)-3-cyclohexyl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S,7R,8S,11S,12R)-3-cyclohexyl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide?
The IUPAC name of N-[(3R,6S,7R,8S,11S,12R)-3-cyclohexyl-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 155554534) is N-[(3R,6S,7R,8S,11S,12R)-3-cyclohexyl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide.
What is the SMILES notation for N-[(3R,6S,7R,8S,11S,12R)-3-cyclohexyl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide?
The canonical SMILES for N-[(3R,6S,7R,8S,11S,12R)-3-cyclohexyl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide is C[C@@H]1C(=O)N[C@H](C2CCCCC2)C(=O)O[C@H](C)[C@H](NC(=O)c2ncccc2O)C(=O)N[C@@H](Cc2cccnc2)[C@@H]1O.
What is the InChIKey of N-[(3R,6S,7R,8S,11S,12R)-3-cyclohexyl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide?
The InChIKey is JISHFQFGLBLSSX-VNRFVBHESA-N. The full InChI is InChI=1S/C29H37N5O7/c1-16-25(36)20(14-18-8-6-12-30-15-18)32-27(38)22(33-28(39)24-21(35)11-7-13-31-24)17(2)41-29(40)23(34-26(16)37)19-9-4-3-5-10-19/h6-8,11-13,15-17,19-20,22-23,25,35-36H,3-5,9-10,14H2,1-2H3,(H,32,38)(H,33,39)(H,34,37)/t16-,17+,20-,22-,23+,25+/m0/s1.
What are the key properties of N-[(3R,6S,7R,8S,11S,12R)-3-cyclohexyl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide?
N-[(3R,6S,7R,8S,11S,12R)-3-cyclohexyl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide has a molecular weight of 567.64 g/mol, XLogP of 1.02, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S,7R,8S,11S,12R)-3-cyclohexyl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]-3-hydroxypyridine-2-carboxamide is sourced from PubChem (CID 155554534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).