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

C29H35N3O6 — CID 118347262

IUPACN-[(3R,4S,5S,8S,9S)-5-benzyl-12-cyclopropyl-4-hydroxy-3,9-dimethyl-2,7,11-trioxo-1,6-diazacyclododec-8-yl]-2-hydroxybenzamide
SMILESC[C@H]1CC(=O)C(C2CC2)NC(=O)[C@H](C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H]1NC(=O)c1ccccc1O
InChIInChI=1S/C29H35N3O6/c1-16-14-23(34)25(19-12-13-19)32-27(36)17(2)26(35)21(15-18-8-4-3-5-9-18)30-29(38)24(16)31-28(37)20-10-6-7-11-22(20)33/h3-11,16-17,19,21,24-26,33,35H,12-15H2,1-2H3,(H,30,38)(H,31,37)(H,32,36)/t16-,17+,21-,24-,25?,26-/m0/s1
InChIKeyMCOZLZNLPLQPIM-OBIHGVGHSA-N
MW521.61 g/mol
LogP1.72
Rot. Bonds5

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

N-[(3R,4S,5S,8S,9S)-5-benzyl-12-cyclopropyl-4-hydroxy-3,9-dimethyl-2,7,11-trioxo-1,6-diazacyclododec-8-yl]-2-hydroxybenzamide (PubChem CID 118347262) has the molecular formula C29H35N3O6 and a molecular weight of 521.61 g/mol. Its IUPAC name is N-[(3R,4S,5S,8S,9S)-5-benzyl-12-cyclopropyl-4-hydroxy-3,9-dimethyl-2,7,11-trioxo-1,6-diazacyclododec-8-yl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[(3R,4S,5S,8S,9S)-5-benzyl-12-cyclopropyl-4-hydroxy-3,9-dimethyl-2,7,11-trioxo-1,6-diazacyclododec-8-yl]-2-hydroxybenzamide
PubChem CID118347262
Molecular FormulaC29H35N3O6
Molecular Weight521.61 g/mol
Exact Mass521.25
IUPAC NameN-[(3R,4S,5S,8S,9S)-5-benzyl-12-cyclopropyl-4-hydroxy-3,9-dimethyl-2,7,11-trioxo-1,6-diazacyclododec-8-yl]-2-hydroxybenzamide
SMILESC[C@H]1CC(=O)C(C2CC2)NC(=O)[C@H](C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H]1NC(=O)c1ccccc1O
InChIInChI=1S/C29H35N3O6/c1-16-14-23(34)25(19-12-13-19)32-27(36)17(2)26(35)21(15-18-8-4-3-5-9-18)30-29(38)24(16)31-28(37)20-10-6-7-11-22(20)33/h3-11,16-17,19,21,24-26,33,35H,12-15H2,1-2H3,(H,30,38)(H,31,37)(H,32,36)/t16-,17+,21-,24-,25?,26-/m0/s1
InChIKeyMCOZLZNLPLQPIM-OBIHGVGHSA-N
XLogP1.72
TPSA144.83 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.61
LogP ≤ 51.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze N-[(3R,4S,5S,8S,9S)-5-benzyl-12-cyclopropyl-4-hydroxy-3,9-dimethyl-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-12-cyclopropyl-4-hydroxy-3,9-dimethyl-2,7,11-trioxo-1,6-diazacyclododec-8-yl]-2-hydroxybenzamide?
The IUPAC name of N-[(3R,4S,5S,8S,9S)-5-benzyl-12-cyclopropyl-4-hydroxy-3,9-dimethyl-2,7,11-trioxo-1,6-diazacyclododec-8-yl]-2-hydroxybenzamide (CID 118347262) is N-[(3R,4S,5S,8S,9S)-5-benzyl-12-cyclopropyl-4-hydroxy-3,9-dimethyl-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-12-cyclopropyl-4-hydroxy-3,9-dimethyl-2,7,11-trioxo-1,6-diazacyclododec-8-yl]-2-hydroxybenzamide?
The canonical SMILES for N-[(3R,4S,5S,8S,9S)-5-benzyl-12-cyclopropyl-4-hydroxy-3,9-dimethyl-2,7,11-trioxo-1,6-diazacyclododec-8-yl]-2-hydroxybenzamide is C[C@H]1CC(=O)C(C2CC2)NC(=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-12-cyclopropyl-4-hydroxy-3,9-dimethyl-2,7,11-trioxo-1,6-diazacyclododec-8-yl]-2-hydroxybenzamide?
The InChIKey is MCOZLZNLPLQPIM-OBIHGVGHSA-N. The full InChI is InChI=1S/C29H35N3O6/c1-16-14-23(34)25(19-12-13-19)32-27(36)17(2)26(35)21(15-18-8-4-3-5-9-18)30-29(38)24(16)31-28(37)20-10-6-7-11-22(20)33/h3-11,16-17,19,21,24-26,33,35H,12-15H2,1-2H3,(H,30,38)(H,31,37)(H,32,36)/t16-,17+,21-,24-,25?,26-/m0/s1.
What are the key properties of N-[(3R,4S,5S,8S,9S)-5-benzyl-12-cyclopropyl-4-hydroxy-3,9-dimethyl-2,7,11-trioxo-1,6-diazacyclododec-8-yl]-2-hydroxybenzamide?
N-[(3R,4S,5S,8S,9S)-5-benzyl-12-cyclopropyl-4-hydroxy-3,9-dimethyl-2,7,11-trioxo-1,6-diazacyclododec-8-yl]-2-hydroxybenzamide has a molecular weight of 521.61 g/mol, XLogP of 1.72, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S,5S,8S,9S)-5-benzyl-12-cyclopropyl-4-hydroxy-3,9-dimethyl-2,7,11-trioxo-1,6-diazacyclododec-8-yl]-2-hydroxybenzamide is sourced from PubChem (CID 118347262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).