3-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid

C26H26N4O5 — CID 178198835

IUPAC3-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(CNC(=O)[C@H]2C[C@H]2CNC(=O)OCC2c3ccccc3-c3ccccc32)cc1C(=O)O
InChIInChI=1S/C26H26N4O5/c1-30-23(25(32)33)11-16(29-30)13-27-24(31)21-10-15(21)12-28-26(34)35-14-22-19-8-4-2-6-17(19)18-7-3-5-9-20(18)22/h2-9,11,15,21-22H,10,12-14H2,1H3,(H,27,31)(H,28,34)(H,32,33)/t15-,21-/m0/s1
InChIKeyDRZQTKXXLKQDKK-BTYIYWSLSA-N
MW474.52 g/mol
LogP2.91
Rot. Bonds8

About 3-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid

3-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid (PubChem CID 178198835) has the molecular formula C26H26N4O5 and a molecular weight of 474.52 g/mol. Its IUPAC name is 3-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid
PubChem CID178198835
Molecular FormulaC26H26N4O5
Molecular Weight474.52 g/mol
Exact Mass474.19
IUPAC Name3-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(CNC(=O)[C@H]2C[C@H]2CNC(=O)OCC2c3ccccc3-c3ccccc32)cc1C(=O)O
InChIInChI=1S/C26H26N4O5/c1-30-23(25(32)33)11-16(29-30)13-27-24(31)21-10-15(21)12-28-26(34)35-14-22-19-8-4-2-6-17(19)18-7-3-5-9-20(18)22/h2-9,11,15,21-22H,10,12-14H2,1H3,(H,27,31)(H,28,34)(H,32,33)/t15-,21-/m0/s1
InChIKeyDRZQTKXXLKQDKK-BTYIYWSLSA-N
XLogP2.91
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]-1,3-thiazole-5-carboxylic acid
CID 178198736
2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178191792
trans-(1S,2R)-2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178193550
trans-(1S,2R)-2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 178195541
2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 178192922
5-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-1-methylpyrazole-4-carboxylic acid
CID 178195420
trans-(1S,2R)-2-[[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178195996
3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2,2-dimethylpropanoic acid
CID 178196003
2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2-(2-methylpyrazol-3-yl)acetic acid
CID 178191517
2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]pentanoic acid
CID 178192505
3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2,2-difluoropropanoic acid
CID 178195506
(1S,2R,4R,5S)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4,5-dihydroxycyclohexane-1-carboxylic acid
CID 155821553

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 3-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid (CID 178198835) is 3-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid is Cn1nc(CNC(=O)[C@H]2C[C@H]2CNC(=O)OCC2c3ccccc3-c3ccccc32)cc1C(=O)O.
What is the InChIKey of 3-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is DRZQTKXXLKQDKK-BTYIYWSLSA-N. The full InChI is InChI=1S/C26H26N4O5/c1-30-23(25(32)33)11-16(29-30)13-27-24(31)21-10-15(21)12-28-26(34)35-14-22-19-8-4-2-6-17(19)18-7-3-5-9-20(18)22/h2-9,11,15,21-22H,10,12-14H2,1H3,(H,27,31)(H,28,34)(H,32,33)/t15-,21-/m0/s1.
What are the key properties of 3-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid?
3-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 474.52 g/mol, XLogP of 2.91, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 178198835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).