N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1,6-diazacyclododec-8-yl]-2-hydroxybenzamide;N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1-oxa-6-azacyclododec-8-yl]-2-hydroxybenzamide;N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-1,3,9-trimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1,6-diazacyclododec-8-yl]-2-hydroxybenzamide

C88H106N8O22 — CID 157120890

IUPACN-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1,6-diazacyclododec-8-yl]-2-hydroxybenzamide;N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1-oxa-6-azacyclododec-8-yl]-2-hydroxybenzamide;N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-1,3,9-trimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1,6-diazacyclododec-8-yl]-2-hydroxybenzamide
SMILESC[C@H]1CC(=O)C(C2CCO2)N(C)C(=O)[C@H](C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H]1NC(=O)c1ccccc1O.C[C@H]1CC(=O)C(C2CCO2)NC(=O)[C@H](C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H]1NC(=O)c1ccccc1O.C[C@H]1CC(=O)C(C2CCO2)OC(=O)[C@H](C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H]1NC(=O)c1ccccc1O
InChIInChI=1S/C30H37N3O7.C29H35N3O7.C29H34N2O8/c1-17-15-23(35)26(24-13-14-40-24)33(3)30(39)18(2)27(36)21(16-19-9-5-4-6-10-19)31-29(38)25(17)32-28(37)20-11-7-8-12-22(20)34;1-16-14-22(34)25(23-12-13-39-23)32-27(36)17(2)26(35)20(15-18-8-4-3-5-9-18)30-29(38)24(16)31-28(37)19-10-6-7-11-21(19)33;1-16-14-22(33)26(23-12-13-38-23)39-29(37)17(2)25(34)20(15-18-8-4-3-5-9-18)30-28(36)24(16)31-27(35)19-10-6-7-11-21(19)32/h4-12,17-18,21,24-27,34,36H,13-16H2,1-3H3,(H,31,38)(H,32,37);3-11,16-17,20,23-26,33,35H,12-15H2,1-2H3,(H,30,38)(H,31,37)(H,32,36);3-11,16-17,20,23-26,32,34H,12-15H2,1-2H3,(H,30,36)(H,31,35)/t17-,18+,21-,24?,25-,26?,27-;16-,17+,20-,23?,24-,25?,26-;16-,17+,20-,23?,24-,25-,26?/m000/s1
InChIKeyAHYNZYFQYBJOEZ-HDFXNFTFSA-N
MW1627.85 g/mol
LogP4.06
Rot. Bonds15

About N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1,6-diazacyclododec-8-yl]-2-hydroxybenzamide;N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1-oxa-6-azacyclododec-8-yl]-2-hydroxybenzamide;N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-1,3,9-trimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1,6-diazacyclododec-8-yl]-2-hydroxybenzamide

N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1,6-diazacyclododec-8-yl]-2-hydroxybenzamide;N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1-oxa-6-azacyclododec-8-yl]-2-hydroxybenzamide;N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-1,3,9-trimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1,6-diazacyclododec-8-yl]-2-hydroxybenzamide (PubChem CID 157120890) has the molecular formula C88H106N8O22 and a molecular weight of 1627.85 g/mol. Its IUPAC name is N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1,6-diazacyclododec-8-yl]-2-hydroxybenzamide;N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1-oxa-6-azacyclododec-8-yl]-2-hydroxybenzamide;N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-1,3,9-trimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1,6-diazacyclododec-8-yl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1,6-diazacyclododec-8-yl]-2-hydroxybenzamide;N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1-oxa-6-azacyclododec-8-yl]-2-hydroxybenzamide;N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-1,3,9-trimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1,6-diazacyclododec-8-yl]-2-hydroxybenzamide
PubChem CID157120890
Molecular FormulaC88H106N8O22
Molecular Weight1627.85 g/mol
Exact Mass1626.74
IUPAC NameN-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1,6-diazacyclododec-8-yl]-2-hydroxybenzamide;N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1-oxa-6-azacyclododec-8-yl]-2-hydroxybenzamide;N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-1,3,9-trimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1,6-diazacyclododec-8-yl]-2-hydroxybenzamide
SMILESC[C@H]1CC(=O)C(C2CCO2)N(C)C(=O)[C@H](C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H]1NC(=O)c1ccccc1O.C[C@H]1CC(=O)C(C2CCO2)NC(=O)[C@H](C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H]1NC(=O)c1ccccc1O.C[C@H]1CC(=O)C(C2CCO2)OC(=O)[C@H](C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H]1NC(=O)c1ccccc1O
InChIInChI=1S/C30H37N3O7.C29H35N3O7.C29H34N2O8/c1-17-15-23(35)26(24-13-14-40-24)33(3)30(39)18(2)27(36)21(16-19-9-5-4-6-10-19)31-29(38)25(17)32-28(37)20-11-7-8-12-22(20)34;1-16-14-22(34)25(23-12-13-39-23)32-27(36)17(2)26(35)20(15-18-8-4-3-5-9-18)30-29(38)24(16)31-28(37)19-10-6-7-11-21(19)33;1-16-14-22(33)26(23-12-13-38-23)39-29(37)17(2)25(34)20(15-18-8-4-3-5-9-18)30-28(36)24(16)31-27(35)19-10-6-7-11-21(19)32/h4-12,17-18,21,24-27,34,36H,13-16H2,1-3H3,(H,31,38)(H,32,37);3-11,16-17,20,23-26,33,35H,12-15H2,1-2H3,(H,30,38)(H,31,37)(H,32,36);3-11,16-17,20,23-26,32,34H,12-15H2,1-2H3,(H,30,36)(H,31,35)/t17-,18+,21-,24?,25-,26?,27-;16-,17+,20-,23?,24-,25?,26-;16-,17+,20-,23?,24-,25-,26?/m000/s1
InChIKeyAHYNZYFQYBJOEZ-HDFXNFTFSA-N
XLogP4.06
TPSA450.59 Ų
H-Bond Donors13
H-Bond Acceptors22
Rotatable Bonds15
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001627.85
LogP ≤ 54.06
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1022

Analyze N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1,6-diazacyclododec-8-yl]-2-hydroxybenzamide;N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1-oxa-6-azacyclododec-8-yl]-2-hydroxybenzamide;N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-1,3,9-trimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1,6-diazacyclododec-8-yl]-2-hydroxybenzamide 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-2-yl)-2,7,11-trioxo-1,6-diazacyclododec-8-yl]-2-hydroxybenzamide;N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1-oxa-6-azacyclododec-8-yl]-2-hydroxybenzamide;N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-1,3,9-trimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1,6-diazacyclododec-8-yl]-2-hydroxybenzamide?
The IUPAC name of N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1,6-diazacyclododec-8-yl]-2-hydroxybenzamide;N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1-oxa-6-azacyclododec-8-yl]-2-hydroxybenzamide;N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-1,3,9-trimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1,6-diazacyclododec-8-yl]-2-hydroxybenzamide (CID 157120890) is N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1,6-diazacyclododec-8-yl]-2-hydroxybenzamide;N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1-oxa-6-azacyclododec-8-yl]-2-hydroxybenzamide;N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-1,3,9-trimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1,6-diazacyclododec-8-yl]-2-hydroxybenzamide.
What is the SMILES notation for N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1,6-diazacyclododec-8-yl]-2-hydroxybenzamide;N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1-oxa-6-azacyclododec-8-yl]-2-hydroxybenzamide;N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-1,3,9-trimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1,6-diazacyclododec-8-yl]-2-hydroxybenzamide?
The canonical SMILES for N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1,6-diazacyclododec-8-yl]-2-hydroxybenzamide;N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1-oxa-6-azacyclododec-8-yl]-2-hydroxybenzamide;N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-1,3,9-trimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1,6-diazacyclododec-8-yl]-2-hydroxybenzamide is C[C@H]1CC(=O)C(C2CCO2)N(C)C(=O)[C@H](C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H]1NC(=O)c1ccccc1O.C[C@H]1CC(=O)C(C2CCO2)NC(=O)[C@H](C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H]1NC(=O)c1ccccc1O.C[C@H]1CC(=O)C(C2CCO2)OC(=O)[C@H](C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H]1NC(=O)c1ccccc1O.
What is the InChIKey of N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1,6-diazacyclododec-8-yl]-2-hydroxybenzamide;N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1-oxa-6-azacyclododec-8-yl]-2-hydroxybenzamide;N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-1,3,9-trimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1,6-diazacyclododec-8-yl]-2-hydroxybenzamide?
The InChIKey is AHYNZYFQYBJOEZ-HDFXNFTFSA-N. The full InChI is InChI=1S/C30H37N3O7.C29H35N3O7.C29H34N2O8/c1-17-15-23(35)26(24-13-14-40-24)33(3)30(39)18(2)27(36)21(16-19-9-5-4-6-10-19)31-29(38)25(17)32-28(37)20-11-7-8-12-22(20)34;1-16-14-22(34)25(23-12-13-39-23)32-27(36)17(2)26(35)20(15-18-8-4-3-5-9-18)30-29(38)24(16)31-28(37)19-10-6-7-11-21(19)33;1-16-14-22(33)26(23-12-13-38-23)39-29(37)17(2)25(34)20(15-18-8-4-3-5-9-18)30-28(36)24(16)31-27(35)19-10-6-7-11-21(19)32/h4-12,17-18,21,24-27,34,36H,13-16H2,1-3H3,(H,31,38)(H,32,37);3-11,16-17,20,23-26,33,35H,12-15H2,1-2H3,(H,30,38)(H,31,37)(H,32,36);3-11,16-17,20,23-26,32,34H,12-15H2,1-2H3,(H,30,36)(H,31,35)/t17-,18+,21-,24?,25-,26?,27-;16-,17+,20-,23?,24-,25?,26-;16-,17+,20-,23?,24-,25-,26?/m000/s1.
What are the key properties of N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1,6-diazacyclododec-8-yl]-2-hydroxybenzamide;N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1-oxa-6-azacyclododec-8-yl]-2-hydroxybenzamide;N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-1,3,9-trimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1,6-diazacyclododec-8-yl]-2-hydroxybenzamide?
N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1,6-diazacyclododec-8-yl]-2-hydroxybenzamide;N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1-oxa-6-azacyclododec-8-yl]-2-hydroxybenzamide;N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-1,3,9-trimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1,6-diazacyclododec-8-yl]-2-hydroxybenzamide has a molecular weight of 1627.85 g/mol, XLogP of 4.06, 15 rotatable bonds, 13 hydrogen bond donors, and 22 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-2-yl)-2,7,11-trioxo-1,6-diazacyclododec-8-yl]-2-hydroxybenzamide;N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1-oxa-6-azacyclododec-8-yl]-2-hydroxybenzamide;N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-1,3,9-trimethyl-12-(oxetan-2-yl)-2,7,11-trioxo-1,6-diazacyclododec-8-yl]-2-hydroxybenzamide is sourced from PubChem (CID 157120890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).