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

C29H36N4O6 — CID 118347200

IUPACN-[(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
SMILESC[C@H]1CC(=O)C(C2CCC2)NC(=O)[C@H](C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H]1NC(=O)c1ncccc1O
InChIInChI=1S/C29H36N4O6/c1-16-14-22(35)24(19-10-6-11-19)33-27(37)17(2)26(36)20(15-18-8-4-3-5-9-18)31-28(38)23(16)32-29(39)25-21(34)12-7-13-30-25/h3-5,7-9,12-13,16-17,19-20,23-24,26,34,36H,6,10-11,14-15H2,1-2H3,(H,31,38)(H,32,39)(H,33,37)/t16-,17+,20-,23-,24?,26-/m0/s1
InChIKeySNGDWFUSRYAWSR-GMABBBNOSA-N
MW536.63 g/mol
LogP1.50
Rot. Bonds5

About 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

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 (PubChem CID 118347200) has the molecular formula C29H36N4O6 and a molecular weight of 536.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID118347200
Molecular FormulaC29H36N4O6
Molecular Weight536.63 g/mol
Exact Mass536.26
IUPAC NameN-[(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
SMILESC[C@H]1CC(=O)C(C2CCC2)NC(=O)[C@H](C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H]1NC(=O)c1ncccc1O
InChIInChI=1S/C29H36N4O6/c1-16-14-22(35)24(19-10-6-11-19)33-27(37)17(2)26(36)20(15-18-8-4-3-5-9-18)31-28(38)23(16)32-29(39)25-21(34)12-7-13-30-25/h3-5,7-9,12-13,16-17,19-20,23-24,26,34,36H,6,10-11,14-15H2,1-2H3,(H,31,38)(H,32,39)(H,33,37)/t16-,17+,20-,23-,24?,26-/m0/s1
InChIKeySNGDWFUSRYAWSR-GMABBBNOSA-N
XLogP1.50
TPSA157.72 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 51.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CC(=O)C(C2CCC2)NC(=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-12-cyclobutyl-4-hydroxy-3,9-dimethyl-2,7,11-trioxo-1,6-diazacyclododec-8-yl]-3-hydroxypyridine-2-carboxamide?
The InChIKey is SNGDWFUSRYAWSR-GMABBBNOSA-N. The full InChI is InChI=1S/C29H36N4O6/c1-16-14-22(35)24(19-10-6-11-19)33-27(37)17(2)26(36)20(15-18-8-4-3-5-9-18)31-28(38)23(16)32-29(39)25-21(34)12-7-13-30-25/h3-5,7-9,12-13,16-17,19-20,23-24,26,34,36H,6,10-11,14-15H2,1-2H3,(H,31,38)(H,32,39)(H,33,37)/t16-,17+,20-,23-,24?,26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 536.63 g/mol, XLogP of 1.50, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118347200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).