(2S,4S)-1-[(1R,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid

C27H30N2O6 — CID 165445860

IUPAC(2S,4S)-1-[(1R,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(N[C@@H]1CCC[C@@H](C(=O)N2C[C@@H](O)C[C@H]2C(=O)O)C1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H30N2O6/c30-18-13-24(26(32)33)29(14-18)25(31)16-6-5-7-17(12-16)28-27(34)35-15-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-4,8-11,16-18,23-24,30H,5-7,12-15H2,(H,28,34)(H,32,33)/t16-,17-,18+,24+/m1/s1
InChIKeyKDDVOALCHBEIMC-SXTKOZQMSA-N
MW478.55 g/mol
LogP3.13
Rot. Bonds5

About (2S,4S)-1-[(1R,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4S)-1-[(1R,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 165445860) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is (2S,4S)-1-[(1R,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[(1R,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID165445860
Molecular FormulaC27H30N2O6
Molecular Weight478.55 g/mol
Exact Mass478.21
IUPAC Name(2S,4S)-1-[(1R,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(N[C@@H]1CCC[C@@H](C(=O)N2C[C@@H](O)C[C@H]2C(=O)O)C1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H30N2O6/c30-18-13-24(26(32)33)29(14-18)25(31)16-6-5-7-17(12-16)28-27(34)35-15-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-4,8-11,16-18,23-24,30H,5-7,12-15H2,(H,28,34)(H,32,33)/t16-,17-,18+,24+/m1/s1
InChIKeyKDDVOALCHBEIMC-SXTKOZQMSA-N
XLogP3.13
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,4R)-1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 178193932
(2R,4R)-1-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 178191907
1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 178199207
(2S,4R)-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 178198849
2-[1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]acetic acid
CID 178195426
3-aminocyclohexane-1-carboxylic acid;3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 70071243
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-propanoylpyrrolidine-2-carboxylic acid
CID 67596403
1-[6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 165479233
cis-(1S,3R)-3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)oxolane-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 178198355
1-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-5-methylpiperidine-2-carboxylic acid
CID 178194889
5-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-5-azaspiro[2.4]heptane-7-carboxylic acid
CID 178192107
cis-(1S,2R)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]cyclopentane-1-carboxylic acid
CID 178199251

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(1R,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[(1R,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 165445860) is (2S,4S)-1-[(1R,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[(1R,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[(1R,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid is O=C(N[C@@H]1CCC[C@@H](C(=O)N2C[C@@H](O)C[C@H]2C(=O)O)C1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S,4S)-1-[(1R,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is KDDVOALCHBEIMC-SXTKOZQMSA-N. The full InChI is InChI=1S/C27H30N2O6/c30-18-13-24(26(32)33)29(14-18)25(31)16-6-5-7-17(12-16)28-27(34)35-15-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-4,8-11,16-18,23-24,30H,5-7,12-15H2,(H,28,34)(H,32,33)/t16-,17-,18+,24+/m1/s1.
What are the key properties of (2S,4S)-1-[(1R,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-[(1R,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 478.55 g/mol, XLogP of 3.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(1R,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 165445860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).