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

C29H36N2O7 — CID 118347144

IUPACN-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-2,7,11-trioxo-12-propan-2-yl-1-oxa-6-azacyclododec-8-yl]-2-hydroxybenzamide
SMILESCC(C)C1OC(=O)[C@H](C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccccc2O)[C@@H](C)CC1=O
InChIInChI=1S/C29H36N2O7/c1-16(2)26-23(33)14-17(3)24(31-27(35)20-12-8-9-13-22(20)32)28(36)30-21(15-19-10-6-5-7-11-19)25(34)18(4)29(37)38-26/h5-13,16-18,21,24-26,32,34H,14-15H2,1-4H3,(H,30,36)(H,31,35)/t17-,18+,21-,24-,25-,26?/m0/s1
InChIKeyOUXSNHXLZZKUPT-JJUOKWATSA-N
MW524.61 g/mol
LogP2.39
Rot. Bonds5

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

N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-2,7,11-trioxo-12-propan-2-yl-1-oxa-6-azacyclododec-8-yl]-2-hydroxybenzamide (PubChem CID 118347144) has the molecular formula C29H36N2O7 and a molecular weight of 524.61 g/mol. Its IUPAC name is N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-2,7,11-trioxo-12-propan-2-yl-1-oxa-6-azacyclododec-8-yl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-2,7,11-trioxo-12-propan-2-yl-1-oxa-6-azacyclododec-8-yl]-2-hydroxybenzamide
PubChem CID118347144
Molecular FormulaC29H36N2O7
Molecular Weight524.61 g/mol
Exact Mass524.25
IUPAC NameN-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-2,7,11-trioxo-12-propan-2-yl-1-oxa-6-azacyclododec-8-yl]-2-hydroxybenzamide
SMILESCC(C)C1OC(=O)[C@H](C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccccc2O)[C@@H](C)CC1=O
InChIInChI=1S/C29H36N2O7/c1-16(2)26-23(33)14-17(3)24(31-27(35)20-12-8-9-13-22(20)32)28(36)30-21(15-19-10-6-5-7-11-19)25(34)18(4)29(37)38-26/h5-13,16-18,21,24-26,32,34H,14-15H2,1-4H3,(H,30,36)(H,31,35)/t17-,18+,21-,24-,25-,26?/m0/s1
InChIKeyOUXSNHXLZZKUPT-JJUOKWATSA-N
XLogP2.39
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.61
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-2,7,11-trioxo-12-propan-2-yl-1-oxa-6-azacyclododec-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-2,7,11-trioxo-12-propan-2-yl-1-oxa-6-azacyclododec-8-yl]-2-hydroxybenzamide?
The IUPAC name of N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-2,7,11-trioxo-12-propan-2-yl-1-oxa-6-azacyclododec-8-yl]-2-hydroxybenzamide (CID 118347144) is N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-2,7,11-trioxo-12-propan-2-yl-1-oxa-6-azacyclododec-8-yl]-2-hydroxybenzamide.
What is the SMILES notation for N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-2,7,11-trioxo-12-propan-2-yl-1-oxa-6-azacyclododec-8-yl]-2-hydroxybenzamide?
The canonical SMILES for N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-2,7,11-trioxo-12-propan-2-yl-1-oxa-6-azacyclododec-8-yl]-2-hydroxybenzamide is CC(C)C1OC(=O)[C@H](C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccccc2O)[C@@H](C)CC1=O.
What is the InChIKey of N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-2,7,11-trioxo-12-propan-2-yl-1-oxa-6-azacyclododec-8-yl]-2-hydroxybenzamide?
The InChIKey is OUXSNHXLZZKUPT-JJUOKWATSA-N. The full InChI is InChI=1S/C29H36N2O7/c1-16(2)26-23(33)14-17(3)24(31-27(35)20-12-8-9-13-22(20)32)28(36)30-21(15-19-10-6-5-7-11-19)25(34)18(4)29(37)38-26/h5-13,16-18,21,24-26,32,34H,14-15H2,1-4H3,(H,30,36)(H,31,35)/t17-,18+,21-,24-,25-,26?/m0/s1.
What are the key properties of N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-2,7,11-trioxo-12-propan-2-yl-1-oxa-6-azacyclododec-8-yl]-2-hydroxybenzamide?
N-[(3R,4S,5S,8S,9S)-5-benzyl-4-hydroxy-3,9-dimethyl-2,7,11-trioxo-12-propan-2-yl-1-oxa-6-azacyclododec-8-yl]-2-hydroxybenzamide has a molecular weight of 524.61 g/mol, XLogP of 2.39, 5 rotatable bonds, 4 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-4-hydroxy-3,9-dimethyl-2,7,11-trioxo-12-propan-2-yl-1-oxa-6-azacyclododec-8-yl]-2-hydroxybenzamide is sourced from PubChem (CID 118347144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).