N-[(6R,7S,8S,11S,12R)-8-benzyl-3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-1-oxa-4,9-diazacyclododec-11-yl]-2-hydroxybenzamide

C29H37N3O7 — CID 73426472

IUPACN-[(6R,7S,8S,11S,12R)-8-benzyl-3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-1-oxa-4,9-diazacyclododec-11-yl]-2-hydroxybenzamide
SMILESCCC(C)C1NC(=O)[C@H](C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccccc2O)[C@@H](C)OC1=O
InChIInChI=1S/C29H37N3O7/c1-5-16(2)23-29(38)39-18(4)24(32-27(36)20-13-9-10-14-22(20)33)28(37)30-21(15-19-11-7-6-8-12-19)25(34)17(3)26(35)31-23/h6-14,16-18,21,23-25,33-34H,5,15H2,1-4H3,(H,30,37)(H,31,35)(H,32,36)/t16?,17-,18-,21+,23?,24+,25+/m1/s1
InChIKeyOISGFCCUGIAEIV-NPGIUFDRSA-N
MW539.63 g/mol
LogP1.69
Rot. Bonds6

About N-[(6R,7S,8S,11S,12R)-8-benzyl-3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-1-oxa-4,9-diazacyclododec-11-yl]-2-hydroxybenzamide

N-[(6R,7S,8S,11S,12R)-8-benzyl-3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-1-oxa-4,9-diazacyclododec-11-yl]-2-hydroxybenzamide (PubChem CID 73426472) has the molecular formula C29H37N3O7 and a molecular weight of 539.63 g/mol. Its IUPAC name is N-[(6R,7S,8S,11S,12R)-8-benzyl-3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-1-oxa-4,9-diazacyclododec-11-yl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[(6R,7S,8S,11S,12R)-8-benzyl-3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-1-oxa-4,9-diazacyclododec-11-yl]-2-hydroxybenzamide
PubChem CID73426472
Molecular FormulaC29H37N3O7
Molecular Weight539.63 g/mol
Exact Mass539.26
IUPAC NameN-[(6R,7S,8S,11S,12R)-8-benzyl-3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-1-oxa-4,9-diazacyclododec-11-yl]-2-hydroxybenzamide
SMILESCCC(C)C1NC(=O)[C@H](C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccccc2O)[C@@H](C)OC1=O
InChIInChI=1S/C29H37N3O7/c1-5-16(2)23-29(38)39-18(4)24(32-27(36)20-13-9-10-14-22(20)33)28(37)30-21(15-19-11-7-6-8-12-19)25(34)17(3)26(35)31-23/h6-14,16-18,21,23-25,33-34H,5,15H2,1-4H3,(H,30,37)(H,31,35)(H,32,36)/t16?,17-,18-,21+,23?,24+,25+/m1/s1
InChIKeyOISGFCCUGIAEIV-NPGIUFDRSA-N
XLogP1.69
TPSA154.06 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.63
LogP ≤ 51.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze N-[(6R,7S,8S,11S,12R)-8-benzyl-3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-1-oxa-4,9-diazacyclododec-11-yl]-2-hydroxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(6R,7S,8S,11S,12R)-8-benzyl-3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-1-oxa-4,9-diazacyclododec-11-yl]-2-hydroxybenzamide?
The IUPAC name of N-[(6R,7S,8S,11S,12R)-8-benzyl-3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-1-oxa-4,9-diazacyclododec-11-yl]-2-hydroxybenzamide (CID 73426472) is N-[(6R,7S,8S,11S,12R)-8-benzyl-3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-1-oxa-4,9-diazacyclododec-11-yl]-2-hydroxybenzamide.
What is the SMILES notation for N-[(6R,7S,8S,11S,12R)-8-benzyl-3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-1-oxa-4,9-diazacyclododec-11-yl]-2-hydroxybenzamide?
The canonical SMILES for N-[(6R,7S,8S,11S,12R)-8-benzyl-3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-1-oxa-4,9-diazacyclododec-11-yl]-2-hydroxybenzamide is CCC(C)C1NC(=O)[C@H](C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccccc2O)[C@@H](C)OC1=O.
What is the InChIKey of N-[(6R,7S,8S,11S,12R)-8-benzyl-3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-1-oxa-4,9-diazacyclododec-11-yl]-2-hydroxybenzamide?
The InChIKey is OISGFCCUGIAEIV-NPGIUFDRSA-N. The full InChI is InChI=1S/C29H37N3O7/c1-5-16(2)23-29(38)39-18(4)24(32-27(36)20-13-9-10-14-22(20)33)28(37)30-21(15-19-11-7-6-8-12-19)25(34)17(3)26(35)31-23/h6-14,16-18,21,23-25,33-34H,5,15H2,1-4H3,(H,30,37)(H,31,35)(H,32,36)/t16?,17-,18-,21+,23?,24+,25+/m1/s1.
What are the key properties of N-[(6R,7S,8S,11S,12R)-8-benzyl-3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-1-oxa-4,9-diazacyclododec-11-yl]-2-hydroxybenzamide?
N-[(6R,7S,8S,11S,12R)-8-benzyl-3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-1-oxa-4,9-diazacyclododec-11-yl]-2-hydroxybenzamide has a molecular weight of 539.63 g/mol, XLogP of 1.69, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6R,7S,8S,11S,12R)-8-benzyl-3-butan-2-yl-7-hydroxy-6,12-dimethyl-2,5,10-trioxo-1-oxa-4,9-diazacyclododec-11-yl]-2-hydroxybenzamide is sourced from PubChem (CID 73426472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).