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

C28H32N2O5 — CID 178196156

IUPAC2-[(3S,4S)-1-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-4-methylpyrrolidin-3-yl]acetic acid
SMILESC[C@@H]1CN(C(=O)[C@H]2CCC[C@H]2NC(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1CC(=O)O
InChIInChI=1S/C28H32N2O5/c1-17-14-30(15-18(17)13-26(31)32)27(33)23-11-6-12-25(23)29-28(34)35-16-24-21-9-4-2-7-19(21)20-8-3-5-10-22(20)24/h2-5,7-10,17-18,23-25H,6,11-16H2,1H3,(H,29,34)(H,31,32)/t17-,18-,23+,25-/m1/s1
InChIKeyNDMPSKCBJPBGMT-MGOSVXKISA-N
MW476.57 g/mol
LogP4.26
Rot. Bonds6

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

2-[(3S,4S)-1-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-4-methylpyrrolidin-3-yl]acetic acid (PubChem CID 178196156) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is 2-[(3S,4S)-1-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-4-methylpyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4S)-1-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-4-methylpyrrolidin-3-yl]acetic acid
PubChem CID178196156
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name2-[(3S,4S)-1-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-4-methylpyrrolidin-3-yl]acetic acid
SMILESC[C@@H]1CN(C(=O)[C@H]2CCC[C@H]2NC(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1CC(=O)O
InChIInChI=1S/C28H32N2O5/c1-17-14-30(15-18(17)13-26(31)32)27(33)23-11-6-12-25(23)29-28(34)35-16-24-21-9-4-2-7-19(21)20-8-3-5-10-22(20)24/h2-5,7-10,17-18,23-25H,6,11-16H2,1H3,(H,29,34)(H,31,32)/t17-,18-,23+,25-/m1/s1
InChIKeyNDMPSKCBJPBGMT-MGOSVXKISA-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-[(2S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-2-carbonyl]-4-methylpyrrolidin-3-yl]acetic acid
CID 178196197
2-[(3S,4S)-1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-4-methylpyrrolidin-3-yl]acetic acid
CID 178198303
2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentane-1-carboxylic acid
CID 4712584
1-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]pyrrolidine-3-carboxylic acid
CID 178199270
2-[(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexyl]acetic acid
CID 170899998
1-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-5-methylpiperidine-2-carboxylic acid
CID 178194889
cis-(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid;cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid
CID 127239806
cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid
CID 91758019
1-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-3-methoxypyrrolidine-3-carboxylic acid
CID 178195934
9H-fluoren-9-ylmethyl N-(2-methylcyclohexyl)carbamate
CID 70659072
1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 178199207
(2S)-1-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]piperidine-2-carboxylic acid
CID 178196433

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-1-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-4-methylpyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S,4S)-1-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-4-methylpyrrolidin-3-yl]acetic acid (CID 178196156) is 2-[(3S,4S)-1-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-4-methylpyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,4S)-1-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-4-methylpyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,4S)-1-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-4-methylpyrrolidin-3-yl]acetic acid is C[C@@H]1CN(C(=O)[C@H]2CCC[C@H]2NC(=O)OCC2c3ccccc3-c3ccccc32)C[C@H]1CC(=O)O.
What is the InChIKey of 2-[(3S,4S)-1-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-4-methylpyrrolidin-3-yl]acetic acid?
The InChIKey is NDMPSKCBJPBGMT-MGOSVXKISA-N. The full InChI is InChI=1S/C28H32N2O5/c1-17-14-30(15-18(17)13-26(31)32)27(33)23-11-6-12-25(23)29-28(34)35-16-24-21-9-4-2-7-19(21)20-8-3-5-10-22(20)24/h2-5,7-10,17-18,23-25H,6,11-16H2,1H3,(H,29,34)(H,31,32)/t17-,18-,23+,25-/m1/s1.
What are the key properties of 2-[(3S,4S)-1-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-4-methylpyrrolidin-3-yl]acetic acid?
2-[(3S,4S)-1-[(1S,2R)-2-(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,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-4-methylpyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 178196156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).