4-[[9H-fluoren-9-ylmethoxycarbonyl-[(3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]methyl]-1-methylpyrazole-3-carboxylic acid

C31H36N4O7 — CID 165469785

IUPAC4-[[9H-fluoren-9-ylmethoxycarbonyl-[(3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]methyl]-1-methylpyrazole-3-carboxylic acid
SMILESCn1cc(CN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H]2CCOC[C@H]2NC(=O)OC(C)(C)C)c(C(=O)O)n1
InChIInChI=1S/C31H36N4O7/c1-31(2,3)42-29(38)32-25-18-40-14-13-26(25)35(16-19-15-34(4)33-27(19)28(36)37)30(39)41-17-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h5-12,15,24-26H,13-14,16-18H2,1-4H3,(H,32,38)(H,36,37)/t25-,26+/m1/s1
InChIKeyJGZANZYILXSNMW-FTJBHMTQSA-N
MW576.65 g/mol
LogP4.55
Rot. Bonds7

About 4-[[9H-fluoren-9-ylmethoxycarbonyl-[(3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]methyl]-1-methylpyrazole-3-carboxylic acid

4-[[9H-fluoren-9-ylmethoxycarbonyl-[(3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]methyl]-1-methylpyrazole-3-carboxylic acid (PubChem CID 165469785) has the molecular formula C31H36N4O7 and a molecular weight of 576.65 g/mol. Its IUPAC name is 4-[[9H-fluoren-9-ylmethoxycarbonyl-[(3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]methyl]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[9H-fluoren-9-ylmethoxycarbonyl-[(3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]methyl]-1-methylpyrazole-3-carboxylic acid
PubChem CID165469785
Molecular FormulaC31H36N4O7
Molecular Weight576.65 g/mol
Exact Mass576.26
IUPAC Name4-[[9H-fluoren-9-ylmethoxycarbonyl-[(3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]methyl]-1-methylpyrazole-3-carboxylic acid
SMILESCn1cc(CN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H]2CCOC[C@H]2NC(=O)OC(C)(C)C)c(C(=O)O)n1
InChIInChI=1S/C31H36N4O7/c1-31(2,3)42-29(38)32-25-18-40-14-13-26(25)35(16-19-15-34(4)33-27(19)28(36)37)30(39)41-17-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h5-12,15,24-26H,13-14,16-18H2,1-4H3,(H,32,38)(H,36,37)/t25-,26+/m1/s1
InChIKeyJGZANZYILXSNMW-FTJBHMTQSA-N
XLogP4.55
TPSA132.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.65
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[9H-fluoren-9-ylmethoxycarbonyl-[(3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]methyl]-1-methylpyrazole-3-carboxylic acid with MolForge

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Related Compounds

4-[[9H-fluoren-9-ylmethoxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]methyl]-1-methylpyrazole-3-carboxylic acid
CID 165468829
4-[[9H-fluoren-9-ylmethoxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]methyl]-1,2,5-trimethylpyrrole-3-carboxylic acid
CID 165466249
1-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid
CID 165469394
1-methyl-4-[[2-(oxolan-3-yl)anilino]methyl]pyrazole-3-carboxylic acid
CID 167817704
9H-fluoren-9-ylmethyl (5R)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]diazinane-1-carboxylate
CID 163203435
9H-fluoren-9-ylmethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 124585179
benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate
CID 121422057
benzyl N-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate
CID 134454025
4-[9H-fluoren-9-ylmethoxycarbonyl(oxolan-3-ylmethyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 165469349
9H-fluoren-9-ylmethyl N-[(3R,4S)-4-hydroxyoxolan-3-yl]carbamate
CID 130689635
9H-fluoren-9-ylmethyl N-(oxolan-3-yl)carbamate
CID 166803824
(2R,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 15922345

Frequently Asked Questions

What is the IUPAC name of 4-[[9H-fluoren-9-ylmethoxycarbonyl-[(3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]methyl]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 4-[[9H-fluoren-9-ylmethoxycarbonyl-[(3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]methyl]-1-methylpyrazole-3-carboxylic acid (CID 165469785) is 4-[[9H-fluoren-9-ylmethoxycarbonyl-[(3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]methyl]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[[9H-fluoren-9-ylmethoxycarbonyl-[(3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]methyl]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-[[9H-fluoren-9-ylmethoxycarbonyl-[(3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]methyl]-1-methylpyrazole-3-carboxylic acid is Cn1cc(CN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H]2CCOC[C@H]2NC(=O)OC(C)(C)C)c(C(=O)O)n1.
What is the InChIKey of 4-[[9H-fluoren-9-ylmethoxycarbonyl-[(3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]methyl]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is JGZANZYILXSNMW-FTJBHMTQSA-N. The full InChI is InChI=1S/C31H36N4O7/c1-31(2,3)42-29(38)32-25-18-40-14-13-26(25)35(16-19-15-34(4)33-27(19)28(36)37)30(39)41-17-24-22-11-7-5-9-20(22)21-10-6-8-12-23(21)24/h5-12,15,24-26H,13-14,16-18H2,1-4H3,(H,32,38)(H,36,37)/t25-,26+/m1/s1.
What are the key properties of 4-[[9H-fluoren-9-ylmethoxycarbonyl-[(3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]methyl]-1-methylpyrazole-3-carboxylic acid?
4-[[9H-fluoren-9-ylmethoxycarbonyl-[(3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]methyl]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 576.65 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9H-fluoren-9-ylmethoxycarbonyl-[(3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]methyl]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 165469785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).