2-[(3S,4S)-1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-4-methylpyrrolidin-3-yl]acetic acid

C28H32N2O5 — CID 178198303

IUPAC2-[(3S,4S)-1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-4-methylpyrrolidin-3-yl]acetic acid
SMILESC[C@@H]1CN(C(=O)[C@H]2CC[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C2)C[C@H]1CC(=O)O
InChIInChI=1S/C28H32N2O5/c1-17-14-30(15-19(17)13-26(31)32)27(33)18-10-11-20(12-18)29-28(34)35-16-25-23-8-4-2-6-21(23)22-7-3-5-9-24(22)25/h2-9,17-20,25H,10-16H2,1H3,(H,29,34)(H,31,32)/t17-,18+,19-,20-/m1/s1
InChIKeyLINYXCUQNSHOCG-IYWMVGAKSA-N
MW476.57 g/mol
LogP4.26
Rot. Bonds6

About 2-[(3S,4S)-1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-4-methylpyrrolidin-3-yl]acetic acid

2-[(3S,4S)-1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-4-methylpyrrolidin-3-yl]acetic acid (PubChem CID 178198303) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is 2-[(3S,4S)-1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-4-methylpyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4S)-1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-4-methylpyrrolidin-3-yl]acetic acid
PubChem CID178198303
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name2-[(3S,4S)-1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-4-methylpyrrolidin-3-yl]acetic acid
SMILESC[C@@H]1CN(C(=O)[C@H]2CC[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C2)C[C@H]1CC(=O)O
InChIInChI=1S/C28H32N2O5/c1-17-14-30(15-19(17)13-26(31)32)27(33)18-10-11-20(12-18)29-28(34)35-16-25-23-8-4-2-6-21(23)22-7-3-5-9-24(22)25/h2-9,17-20,25H,10-16H2,1H3,(H,29,34)(H,31,32)/t17-,18+,19-,20-/m1/s1
InChIKeyLINYXCUQNSHOCG-IYWMVGAKSA-N
XLogP4.26
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3S,4S)-1-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-4-methylpyrrolidin-3-yl]acetic acid
CID 178196156
2-[(3S,4S)-1-[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-2-carbonyl]-4-methylpyrrolidin-3-yl]acetic acid
CID 178196197
1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 178199207
2-[1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]piperidin-2-yl]acetic acid
CID 178193079
5-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-5-azaspiro[2.4]heptane-7-carboxylic acid
CID 178192107
cis-(1S,3R)-3-[[2-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentyl]acetyl]amino]cyclopentane-1-carboxylic acid
CID 178193480
2-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-2-azabicyclo[2.1.1]hexane-1-carboxylic acid
CID 178193078
2-[1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]acetic acid
CID 178195426
(3R)-3-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]butanoic acid
CID 178192127
(2S)-1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-2-methylpyrrolidine-2-carboxylic acid
CID 178192821
2-[1-[(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoyl]-4-methylpyrrolidin-3-yl]acetic acid
CID 165498922
tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)azetidine-1-carboxylate
CID 163288237

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-4-methylpyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S,4S)-1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-4-methylpyrrolidin-3-yl]acetic acid (CID 178198303) is 2-[(3S,4S)-1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-4-methylpyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,4S)-1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-4-methylpyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,4S)-1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-4-methylpyrrolidin-3-yl]acetic acid is C[C@@H]1CN(C(=O)[C@H]2CC[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C2)C[C@H]1CC(=O)O.
What is the InChIKey of 2-[(3S,4S)-1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-4-methylpyrrolidin-3-yl]acetic acid?
The InChIKey is LINYXCUQNSHOCG-IYWMVGAKSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-17-14-30(15-19(17)13-26(31)32)27(33)18-10-11-20(12-18)29-28(34)35-16-25-23-8-4-2-6-21(23)22-7-3-5-9-24(22)25/h2-9,17-20,25H,10-16H2,1H3,(H,29,34)(H,31,32)/t17-,18+,19-,20-/m1/s1.
What are the key properties of 2-[(3S,4S)-1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-4-methylpyrrolidin-3-yl]acetic acid?
2-[(3S,4S)-1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-4-methylpyrrolidin-3-yl]acetic acid has a molecular weight of 476.57 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-4-methylpyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 178198303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).