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

C28H31F4N5O6 — CID 118347247

IUPACN-[(5R,6S,9S,10S,11R)-2-cyclopropyl-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide
SMILESC[C@H]1NC(=O)C(C2CC2)N(C)C(=O)[C@H](C)[C@H](O)[C@H](Cc2c(F)nc(F)c(F)c2F)NC(=O)[C@H]1NC(=O)c1ccccc1O
InChIInChI=1S/C28H31F4N5O6/c1-11-22(39)16(10-15-18(29)19(30)24(32)36-23(15)31)34-26(41)20(35-25(40)14-6-4-5-7-17(14)38)12(2)33-27(42)21(13-8-9-13)37(3)28(11)43/h4-7,11-13,16,20-22,38-39H,8-10H2,1-3H3,(H,33,42)(H,34,41)(H,35,40)/t11-,12-,16+,20+,21?,22+/m1/s1
InChIKeyXEZKOVGSKHXPHC-DYLGWIQRSA-N
MW609.58 g/mol
LogP0.92
Rot. Bonds5

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

N-[(5R,6S,9S,10S,11R)-2-cyclopropyl-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide (PubChem CID 118347247) has the molecular formula C28H31F4N5O6 and a molecular weight of 609.58 g/mol. Its IUPAC name is N-[(5R,6S,9S,10S,11R)-2-cyclopropyl-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[(5R,6S,9S,10S,11R)-2-cyclopropyl-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide
PubChem CID118347247
Molecular FormulaC28H31F4N5O6
Molecular Weight609.58 g/mol
Exact Mass609.22
IUPAC NameN-[(5R,6S,9S,10S,11R)-2-cyclopropyl-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide
SMILESC[C@H]1NC(=O)C(C2CC2)N(C)C(=O)[C@H](C)[C@H](O)[C@H](Cc2c(F)nc(F)c(F)c2F)NC(=O)[C@H]1NC(=O)c1ccccc1O
InChIInChI=1S/C28H31F4N5O6/c1-11-22(39)16(10-15-18(29)19(30)24(32)36-23(15)31)34-26(41)20(35-25(40)14-6-4-5-7-17(14)38)12(2)33-27(42)21(13-8-9-13)37(3)28(11)43/h4-7,11-13,16,20-22,38-39H,8-10H2,1-3H3,(H,33,42)(H,34,41)(H,35,40)/t11-,12-,16+,20+,21?,22+/m1/s1
InChIKeyXEZKOVGSKHXPHC-DYLGWIQRSA-N
XLogP0.92
TPSA160.96 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.58
LogP ≤ 50.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[(5R,6S,9S,10S,11R)-2-cyclopropyl-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-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)-2-cyclopropyl-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide?
The IUPAC name of N-[(5R,6S,9S,10S,11R)-2-cyclopropyl-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide (CID 118347247) is N-[(5R,6S,9S,10S,11R)-2-cyclopropyl-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide.
What is the SMILES notation for N-[(5R,6S,9S,10S,11R)-2-cyclopropyl-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide?
The canonical SMILES for N-[(5R,6S,9S,10S,11R)-2-cyclopropyl-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide is C[C@H]1NC(=O)C(C2CC2)N(C)C(=O)[C@H](C)[C@H](O)[C@H](Cc2c(F)nc(F)c(F)c2F)NC(=O)[C@H]1NC(=O)c1ccccc1O.
What is the InChIKey of N-[(5R,6S,9S,10S,11R)-2-cyclopropyl-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide?
The InChIKey is XEZKOVGSKHXPHC-DYLGWIQRSA-N. The full InChI is InChI=1S/C28H31F4N5O6/c1-11-22(39)16(10-15-18(29)19(30)24(32)36-23(15)31)34-26(41)20(35-25(40)14-6-4-5-7-17(14)38)12(2)33-27(42)21(13-8-9-13)37(3)28(11)43/h4-7,11-13,16,20-22,38-39H,8-10H2,1-3H3,(H,33,42)(H,34,41)(H,35,40)/t11-,12-,16+,20+,21?,22+/m1/s1.
What are the key properties of N-[(5R,6S,9S,10S,11R)-2-cyclopropyl-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide?
N-[(5R,6S,9S,10S,11R)-2-cyclopropyl-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide has a molecular weight of 609.58 g/mol, XLogP of 0.92, 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)-2-cyclopropyl-10-hydroxy-1,5,11-trimethyl-3,7,12-trioxo-9-[(2,4,5,6-tetrafluoro-3-pyridinyl)methyl]-1,4,8-triazacyclododec-6-yl]-2-hydroxybenzamide is sourced from PubChem (CID 118347247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).