2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-2-propan-2-yl-1,4,8-triazacyclododec-6-yl]benzamide

C29H33F5N4O6 — CID 73426778

IUPAC2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-2-propan-2-yl-1,4,8-triazacyclododec-6-yl]benzamide
SMILESCC(C)C1C(=O)N[C@H](C)[C@H](NC(=O)c2ccccc2O)C(=O)N[C@@H](Cc2c(F)c(F)c(F)c(F)c2F)[C@@H](O)[C@@H](C)C(=O)N1C
InChIInChI=1S/C29H33F5N4O6/c1-11(2)24-28(43)35-13(4)23(37-26(41)14-8-6-7-9-17(14)39)27(42)36-16(25(40)12(3)29(44)38(24)5)10-15-18(30)20(32)22(34)21(33)19(15)31/h6-9,11-13,16,23-25,39-40H,10H2,1-5H3,(H,35,43)(H,36,42)(H,37,41)/t12-,13-,16+,23+,24?,25+/m1/s1
InChIKeyCOFPYDAAHWVRQU-GWGDLIJFSA-N
MW628.60 g/mol
LogP1.91
Rot. Bonds5

About 2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-2-propan-2-yl-1,4,8-triazacyclododec-6-yl]benzamide

2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-2-propan-2-yl-1,4,8-triazacyclododec-6-yl]benzamide (PubChem CID 73426778) has the molecular formula C29H33F5N4O6 and a molecular weight of 628.60 g/mol. Its IUPAC name is 2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-2-propan-2-yl-1,4,8-triazacyclododec-6-yl]benzamide.

Molecular Properties

Compound Name2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-2-propan-2-yl-1,4,8-triazacyclododec-6-yl]benzamide
PubChem CID73426778
Molecular FormulaC29H33F5N4O6
Molecular Weight628.60 g/mol
Exact Mass628.23
IUPAC Name2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-2-propan-2-yl-1,4,8-triazacyclododec-6-yl]benzamide
SMILESCC(C)C1C(=O)N[C@H](C)[C@H](NC(=O)c2ccccc2O)C(=O)N[C@@H](Cc2c(F)c(F)c(F)c(F)c2F)[C@@H](O)[C@@H](C)C(=O)N1C
InChIInChI=1S/C29H33F5N4O6/c1-11(2)24-28(43)35-13(4)23(37-26(41)14-8-6-7-9-17(14)39)27(42)36-16(25(40)12(3)29(44)38(24)5)10-15-18(30)20(32)22(34)21(33)19(15)31/h6-9,11-13,16,23-25,39-40H,10H2,1-5H3,(H,35,43)(H,36,42)(H,37,41)/t12-,13-,16+,23+,24?,25+/m1/s1
InChIKeyCOFPYDAAHWVRQU-GWGDLIJFSA-N
XLogP1.91
TPSA148.07 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.60
LogP ≤ 51.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-2-propan-2-yl-1,4,8-triazacyclododec-6-yl]benzamide?
The IUPAC name of 2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-2-propan-2-yl-1,4,8-triazacyclododec-6-yl]benzamide (CID 73426778) is 2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-2-propan-2-yl-1,4,8-triazacyclododec-6-yl]benzamide.
What is the SMILES notation for 2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-2-propan-2-yl-1,4,8-triazacyclododec-6-yl]benzamide?
The canonical SMILES for 2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-2-propan-2-yl-1,4,8-triazacyclododec-6-yl]benzamide is CC(C)C1C(=O)N[C@H](C)[C@H](NC(=O)c2ccccc2O)C(=O)N[C@@H](Cc2c(F)c(F)c(F)c(F)c2F)[C@@H](O)[C@@H](C)C(=O)N1C.
What is the InChIKey of 2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-2-propan-2-yl-1,4,8-triazacyclododec-6-yl]benzamide?
The InChIKey is COFPYDAAHWVRQU-GWGDLIJFSA-N. The full InChI is InChI=1S/C29H33F5N4O6/c1-11(2)24-28(43)35-13(4)23(37-26(41)14-8-6-7-9-17(14)39)27(42)36-16(25(40)12(3)29(44)38(24)5)10-15-18(30)20(32)22(34)21(33)19(15)31/h6-9,11-13,16,23-25,39-40H,10H2,1-5H3,(H,35,43)(H,36,42)(H,37,41)/t12-,13-,16+,23+,24?,25+/m1/s1.
What are the key properties of 2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-2-propan-2-yl-1,4,8-triazacyclododec-6-yl]benzamide?
2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-2-propan-2-yl-1,4,8-triazacyclododec-6-yl]benzamide has a molecular weight of 628.60 g/mol, XLogP of 1.91, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[(5R,6S,9S,10S,11R)-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,3,4,5,6-pentafluorophenyl)methyl]-2-propan-2-yl-1,4,8-triazacyclododec-6-yl]benzamide is sourced from PubChem (CID 73426778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).