2-[4-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]pyrazol-1-yl]acetic acid

C25H24N4O5 — CID 178199098

IUPAC2-[4-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(NC(=O)[C@H]2C[C@H]2CNC(=O)OCC2c3ccccc3-c3ccccc32)cn1
InChIInChI=1S/C25H24N4O5/c30-23(31)13-29-12-16(11-27-29)28-24(32)21-9-15(21)10-26-25(33)34-14-22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22/h1-8,11-12,15,21-22H,9-10,13-14H2,(H,26,33)(H,28,32)(H,30,31)/t15-,21-/m0/s1
InChIKeyZSOIWLWTJBLMJQ-BTYIYWSLSA-N
MW460.49 g/mol
LogP3.08
Rot. Bonds8

About 2-[4-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]pyrazol-1-yl]acetic acid

2-[4-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]pyrazol-1-yl]acetic acid (PubChem CID 178199098) has the molecular formula C25H24N4O5 and a molecular weight of 460.49 g/mol. Its IUPAC name is 2-[4-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]pyrazol-1-yl]acetic acid
PubChem CID178199098
Molecular FormulaC25H24N4O5
Molecular Weight460.49 g/mol
Exact Mass460.17
IUPAC Name2-[4-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(NC(=O)[C@H]2C[C@H]2CNC(=O)OCC2c3ccccc3-c3ccccc32)cn1
InChIInChI=1S/C25H24N4O5/c30-23(31)13-29-12-16(11-27-29)28-24(32)21-9-15(21)10-26-25(33)34-14-22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22/h1-8,11-12,15,21-22H,9-10,13-14H2,(H,26,33)(H,28,32)(H,30,31)/t15-,21-/m0/s1
InChIKeyZSOIWLWTJBLMJQ-BTYIYWSLSA-N
XLogP3.08
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-1-methylpyrazole-4-carboxylic acid
CID 178195420
6-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]hexanoic acid
CID 178195515
2-[4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxypropanoyl]amino]pyrazol-1-yl]acetic acid
CID 165460209
2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]benzoic acid
CID 178195730
4-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]pentanoic acid
CID 178195999
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
1-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]cyclopropane-1-carboxylic acid
CID 178195666
3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2,2-difluoropropanoic acid
CID 178195506
trans-(1S,2R)-2-[[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178195996
(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 2-[4-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]pyrazol-1-yl]acetic acid (CID 178199098) is 2-[4-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]pyrazol-1-yl]acetic acid is O=C(O)Cn1cc(NC(=O)[C@H]2C[C@H]2CNC(=O)OCC2c3ccccc3-c3ccccc32)cn1.
What is the InChIKey of 2-[4-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]pyrazol-1-yl]acetic acid?
The InChIKey is ZSOIWLWTJBLMJQ-BTYIYWSLSA-N. The full InChI is InChI=1S/C25H24N4O5/c30-23(31)13-29-12-16(11-27-29)28-24(32)21-9-15(21)10-26-25(33)34-14-22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22/h1-8,11-12,15,21-22H,9-10,13-14H2,(H,26,33)(H,28,32)(H,30,31)/t15-,21-/m0/s1.
What are the key properties of 2-[4-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]pyrazol-1-yl]acetic acid?
2-[4-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]pyrazol-1-yl]acetic acid has a molecular weight of 460.49 g/mol, XLogP of 3.08, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 178199098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).