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

C26H33N5O7 — CID 155568458

IUPAC3-hydroxy-N-[(3R,6S,7R,8S,11S,12R)-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-3-propan-2-yl-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide
SMILESCC(C)[C@H]1NC(=O)[C@@H](C)[C@@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC1=O
InChIInChI=1S/C26H33N5O7/c1-13(2)19-26(37)38-15(4)20(31-25(36)21-18(32)8-6-10-28-21)24(35)29-17(11-16-7-5-9-27-12-16)22(33)14(3)23(34)30-19/h5-10,12-15,17,19-20,22,32-33H,11H2,1-4H3,(H,29,35)(H,30,34)(H,31,36)/t14-,15+,17-,19+,20-,22+/m0/s1
InChIKeyGIBHCQDIVKAJCN-BSIRLLCKSA-N
MW527.58 g/mol
LogP0.09
Rot. Bonds5

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

3-hydroxy-N-[(3R,6S,7R,8S,11S,12R)-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-3-propan-2-yl-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide (PubChem CID 155568458) has the molecular formula C26H33N5O7 and a molecular weight of 527.58 g/mol. Its IUPAC name is 3-hydroxy-N-[(3R,6S,7R,8S,11S,12R)-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-3-propan-2-yl-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-hydroxy-N-[(3R,6S,7R,8S,11S,12R)-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-3-propan-2-yl-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide
PubChem CID155568458
Molecular FormulaC26H33N5O7
Molecular Weight527.58 g/mol
Exact Mass527.24
IUPAC Name3-hydroxy-N-[(3R,6S,7R,8S,11S,12R)-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-3-propan-2-yl-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide
SMILESCC(C)[C@H]1NC(=O)[C@@H](C)[C@@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC1=O
InChIInChI=1S/C26H33N5O7/c1-13(2)19-26(37)38-15(4)20(31-25(36)21-18(32)8-6-10-28-21)24(35)29-17(11-16-7-5-9-27-12-16)22(33)14(3)23(34)30-19/h5-10,12-15,17,19-20,22,32-33H,11H2,1-4H3,(H,29,35)(H,30,34)(H,31,36)/t14-,15+,17-,19+,20-,22+/m0/s1
InChIKeyGIBHCQDIVKAJCN-BSIRLLCKSA-N
XLogP0.09
TPSA179.84 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.58
LogP ≤ 50.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[(3R,6S,7R,8S,11S,12R)-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-3-propan-2-yl-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide?
The IUPAC name of 3-hydroxy-N-[(3R,6S,7R,8S,11S,12R)-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-3-propan-2-yl-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide (CID 155568458) is 3-hydroxy-N-[(3R,6S,7R,8S,11S,12R)-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-3-propan-2-yl-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide.
What is the SMILES notation for 3-hydroxy-N-[(3R,6S,7R,8S,11S,12R)-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-3-propan-2-yl-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide?
The canonical SMILES for 3-hydroxy-N-[(3R,6S,7R,8S,11S,12R)-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-3-propan-2-yl-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide is CC(C)[C@H]1NC(=O)[C@@H](C)[C@@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC1=O.
What is the InChIKey of 3-hydroxy-N-[(3R,6S,7R,8S,11S,12R)-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-3-propan-2-yl-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide?
The InChIKey is GIBHCQDIVKAJCN-BSIRLLCKSA-N. The full InChI is InChI=1S/C26H33N5O7/c1-13(2)19-26(37)38-15(4)20(31-25(36)21-18(32)8-6-10-28-21)24(35)29-17(11-16-7-5-9-27-12-16)22(33)14(3)23(34)30-19/h5-10,12-15,17,19-20,22,32-33H,11H2,1-4H3,(H,29,35)(H,30,34)(H,31,36)/t14-,15+,17-,19+,20-,22+/m0/s1.
What are the key properties of 3-hydroxy-N-[(3R,6S,7R,8S,11S,12R)-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-3-propan-2-yl-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide?
3-hydroxy-N-[(3R,6S,7R,8S,11S,12R)-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-3-propan-2-yl-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide has a molecular weight of 527.58 g/mol, XLogP of 0.09, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[(3R,6S,7R,8S,11S,12R)-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-3-propan-2-yl-8-(pyridin-3-ylmethyl)-1-oxa-4,9-diazacyclododec-11-yl]pyridine-2-carboxamide is sourced from PubChem (CID 155568458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).