4-[4-[[(3R)-1-butyl-3-[(S)-hydroxy-(4-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid

C33H43N3O7 — CID 56678574

IUPAC4-[4-[[(3R)-1-butyl-3-[(S)-hydroxy-(4-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid
SMILESCCCCN1C(=O)[C@@H]([C@@H](O)C2CCC(O)CC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2
InChIInChI=1S/C33H43N3O7/c1-2-3-18-36-30(39)28(29(38)23-6-10-25(37)11-7-23)34-32(42)33(36)16-19-35(20-17-33)21-22-4-12-26(13-5-22)43-27-14-8-24(9-15-27)31(40)41/h4-5,8-9,12-15,23,25,28-29,37-38H,2-3,6-7,10-11,16-21H2,1H3,(H,34,42)(H,40,41)/t23?,25?,28-,29+/m1/s1
InChIKeyQFVJKNCYPTUPMB-RNBBJZODSA-N
MW593.72 g/mol
LogP3.55
Rot. Bonds10

About 4-[4-[[(3R)-1-butyl-3-[(S)-hydroxy-(4-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid

4-[4-[[(3R)-1-butyl-3-[(S)-hydroxy-(4-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid (PubChem CID 56678574) has the molecular formula C33H43N3O7 and a molecular weight of 593.72 g/mol. Its IUPAC name is 4-[4-[[(3R)-1-butyl-3-[(S)-hydroxy-(4-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid.

Molecular Properties

Compound Name4-[4-[[(3R)-1-butyl-3-[(S)-hydroxy-(4-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid
PubChem CID56678574
Molecular FormulaC33H43N3O7
Molecular Weight593.72 g/mol
Exact Mass593.31
IUPAC Name4-[4-[[(3R)-1-butyl-3-[(S)-hydroxy-(4-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid
SMILESCCCCN1C(=O)[C@@H]([C@@H](O)C2CCC(O)CC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2
InChIInChI=1S/C33H43N3O7/c1-2-3-18-36-30(39)28(29(38)23-6-10-25(37)11-7-23)34-32(42)33(36)16-19-35(20-17-33)21-22-4-12-26(13-5-22)43-27-14-8-24(9-15-27)31(40)41/h4-5,8-9,12-15,23,25,28-29,37-38H,2-3,6-7,10-11,16-21H2,1H3,(H,34,42)(H,40,41)/t23?,25?,28-,29+/m1/s1
InChIKeyQFVJKNCYPTUPMB-RNBBJZODSA-N
XLogP3.55
TPSA139.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.72
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[4-[[(3R)-1-butyl-3-[(S)-hydroxy-(4-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(3R)-1-butyl-3-[(S)-hydroxy-(4-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid?
The IUPAC name of 4-[4-[[(3R)-1-butyl-3-[(S)-hydroxy-(4-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid (CID 56678574) is 4-[4-[[(3R)-1-butyl-3-[(S)-hydroxy-(4-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid.
What is the SMILES notation for 4-[4-[[(3R)-1-butyl-3-[(S)-hydroxy-(4-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid?
The canonical SMILES for 4-[4-[[(3R)-1-butyl-3-[(S)-hydroxy-(4-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid is CCCCN1C(=O)[C@@H]([C@@H](O)C2CCC(O)CC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.
What is the InChIKey of 4-[4-[[(3R)-1-butyl-3-[(S)-hydroxy-(4-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid?
The InChIKey is QFVJKNCYPTUPMB-RNBBJZODSA-N. The full InChI is InChI=1S/C33H43N3O7/c1-2-3-18-36-30(39)28(29(38)23-6-10-25(37)11-7-23)34-32(42)33(36)16-19-35(20-17-33)21-22-4-12-26(13-5-22)43-27-14-8-24(9-15-27)31(40)41/h4-5,8-9,12-15,23,25,28-29,37-38H,2-3,6-7,10-11,16-21H2,1H3,(H,34,42)(H,40,41)/t23?,25?,28-,29+/m1/s1.
What are the key properties of 4-[4-[[(3R)-1-butyl-3-[(S)-hydroxy-(4-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid?
4-[4-[[(3R)-1-butyl-3-[(S)-hydroxy-(4-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid has a molecular weight of 593.72 g/mol, XLogP of 3.55, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(3R)-1-butyl-3-[(S)-hydroxy-(4-hydroxycyclohexyl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid is sourced from PubChem (CID 56678574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).