N-[(5R,6S,9S,10S,11R)-9-benzyl-10-hydroxy-4,5,11-trimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide

C29H36N4O7 — CID 118351071

IUPACN-[(5R,6S,9S,10S,11R)-9-benzyl-10-hydroxy-4,5,11-trimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide
SMILESC[C@@H]1[C@H](NC(=O)c2ccccc2O)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@@H](C)C(=O)NC(C2COC2)C(=O)N1C
InChIInChI=1S/C29H36N4O7/c1-16-25(35)21(13-18-9-5-4-6-10-18)30-28(38)23(31-27(37)20-11-7-8-12-22(20)34)17(2)33(3)29(39)24(32-26(16)36)19-14-40-15-19/h4-12,16-17,19,21,23-25,34-35H,13-15H2,1-3H3,(H,30,38)(H,31,37)(H,32,36)/t16-,17-,21+,23+,24?,25+/m1/s1
InChIKeyHPVBTNFGVWVGHA-RWCXCVHYSA-N
MW552.63 g/mol
LogP0.21
Rot. Bonds5

About N-[(5R,6S,9S,10S,11R)-9-benzyl-10-hydroxy-4,5,11-trimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide

N-[(5R,6S,9S,10S,11R)-9-benzyl-10-hydroxy-4,5,11-trimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide (PubChem CID 118351071) has the molecular formula C29H36N4O7 and a molecular weight of 552.63 g/mol. Its IUPAC name is N-[(5R,6S,9S,10S,11R)-9-benzyl-10-hydroxy-4,5,11-trimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[(5R,6S,9S,10S,11R)-9-benzyl-10-hydroxy-4,5,11-trimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide
PubChem CID118351071
Molecular FormulaC29H36N4O7
Molecular Weight552.63 g/mol
Exact Mass552.26
IUPAC NameN-[(5R,6S,9S,10S,11R)-9-benzyl-10-hydroxy-4,5,11-trimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide
SMILESC[C@@H]1[C@H](NC(=O)c2ccccc2O)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@@H](C)C(=O)NC(C2COC2)C(=O)N1C
InChIInChI=1S/C29H36N4O7/c1-16-25(35)21(13-18-9-5-4-6-10-18)30-28(38)23(31-27(37)20-11-7-8-12-22(20)34)17(2)33(3)29(39)24(32-26(16)36)19-14-40-15-19/h4-12,16-17,19,21,23-25,34-35H,13-15H2,1-3H3,(H,30,38)(H,31,37)(H,32,36)/t16-,17-,21+,23+,24?,25+/m1/s1
InChIKeyHPVBTNFGVWVGHA-RWCXCVHYSA-N
XLogP0.21
TPSA157.30 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.63
LogP ≤ 50.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5R,6S,9S,10S,11R)-9-benzyl-10-hydroxy-4,5,11-trimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide?
The IUPAC name of N-[(5R,6S,9S,10S,11R)-9-benzyl-10-hydroxy-4,5,11-trimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide (CID 118351071) is N-[(5R,6S,9S,10S,11R)-9-benzyl-10-hydroxy-4,5,11-trimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide.
What is the SMILES notation for N-[(5R,6S,9S,10S,11R)-9-benzyl-10-hydroxy-4,5,11-trimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide?
The canonical SMILES for N-[(5R,6S,9S,10S,11R)-9-benzyl-10-hydroxy-4,5,11-trimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide is C[C@@H]1[C@H](NC(=O)c2ccccc2O)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@@H](C)C(=O)NC(C2COC2)C(=O)N1C.
What is the InChIKey of N-[(5R,6S,9S,10S,11R)-9-benzyl-10-hydroxy-4,5,11-trimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide?
The InChIKey is HPVBTNFGVWVGHA-RWCXCVHYSA-N. The full InChI is InChI=1S/C29H36N4O7/c1-16-25(35)21(13-18-9-5-4-6-10-18)30-28(38)23(31-27(37)20-11-7-8-12-22(20)34)17(2)33(3)29(39)24(32-26(16)36)19-14-40-15-19/h4-12,16-17,19,21,23-25,34-35H,13-15H2,1-3H3,(H,30,38)(H,31,37)(H,32,36)/t16-,17-,21+,23+,24?,25+/m1/s1.
What are the key properties of N-[(5R,6S,9S,10S,11R)-9-benzyl-10-hydroxy-4,5,11-trimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide?
N-[(5R,6S,9S,10S,11R)-9-benzyl-10-hydroxy-4,5,11-trimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide has a molecular weight of 552.63 g/mol, XLogP of 0.21, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R,6S,9S,10S,11R)-9-benzyl-10-hydroxy-4,5,11-trimethyl-2-(oxetan-3-yl)-3,7,12-trioxo-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide is sourced from PubChem (CID 118351071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).