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

C28H33N3O8 — CID 118347204

IUPACN-[(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
SMILESC[C@H]1CC(=O)C(C2COC2)OC(=O)[C@H](C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H]1NC(=O)c1ncccc1O
InChIInChI=1S/C28H33N3O8/c1-15-11-21(33)25(18-13-38-14-18)39-28(37)16(2)24(34)19(12-17-7-4-3-5-8-17)30-26(35)22(15)31-27(36)23-20(32)9-6-10-29-23/h3-10,15-16,18-19,22,24-25,32,34H,11-14H2,1-2H3,(H,30,35)(H,31,36)/t15-,16+,19-,22-,24-,25?/m0/s1
InChIKeyAJDUHTNQAVSINH-KPQFZHBFSA-N
MW539.59 g/mol
LogP0.78
Rot. Bonds5

About 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

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 (PubChem CID 118347204) has the molecular formula C28H33N3O8 and a molecular weight of 539.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID118347204
Molecular FormulaC28H33N3O8
Molecular Weight539.59 g/mol
Exact Mass539.23
IUPAC NameN-[(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
SMILESC[C@H]1CC(=O)C(C2COC2)OC(=O)[C@H](C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H]1NC(=O)c1ncccc1O
InChIInChI=1S/C28H33N3O8/c1-15-11-21(33)25(18-13-38-14-18)39-28(37)16(2)24(34)19(12-17-7-4-3-5-8-17)30-26(35)22(15)31-27(36)23-20(32)9-6-10-29-23/h3-10,15-16,18-19,22,24-25,32,34H,11-14H2,1-2H3,(H,30,35)(H,31,36)/t15-,16+,19-,22-,24-,25?/m0/s1
InChIKeyAJDUHTNQAVSINH-KPQFZHBFSA-N
XLogP0.78
TPSA164.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.59
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CC(=O)C(C2COC2)OC(=O)[C@H](C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H]1NC(=O)c1ncccc1O.
What is the InChIKey of 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?
The InChIKey is AJDUHTNQAVSINH-KPQFZHBFSA-N. The full InChI is InChI=1S/C28H33N3O8/c1-15-11-21(33)25(18-13-38-14-18)39-28(37)16(2)24(34)19(12-17-7-4-3-5-8-17)30-26(35)22(15)31-27(36)23-20(32)9-6-10-29-23/h3-10,15-16,18-19,22,24-25,32,34H,11-14H2,1-2H3,(H,30,35)(H,31,36)/t15-,16+,19-,22-,24-,25?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 539.59 g/mol, XLogP of 0.78, 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)-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 is sourced from PubChem (CID 118347204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).