(3R,4R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid

C27H32N2O5 — CID 178192706

IUPAC(3R,4R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid
SMILESCC(CCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1C[C@H](C)[C@@](C)(C(=O)O)C1
InChIInChI=1S/C27H32N2O5/c1-17(24(30)29-14-18(2)27(3,16-29)25(31)32)12-13-28-26(33)34-15-23-21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h4-11,17-18,23H,12-16H2,1-3H3,(H,28,33)(H,31,32)/t17?,18-,27-/m0/s1
InChIKeySSTRZOGVQYUGPA-JHPYAOMDSA-N
MW464.56 g/mol
LogP4.12
Rot. Bonds7

About (3R,4R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid

(3R,4R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid (PubChem CID 178192706) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is (3R,4R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid
PubChem CID178192706
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name(3R,4R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid
SMILESCC(CCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1C[C@H](C)[C@@](C)(C(=O)O)C1
InChIInChI=1S/C27H32N2O5/c1-17(24(30)29-14-18(2)27(3,16-29)25(31)32)12-13-28-26(33)34-15-23-21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h4-11,17-18,23H,12-16H2,1-3H3,(H,28,33)(H,31,32)/t17?,18-,27-/m0/s1
InChIKeySSTRZOGVQYUGPA-JHPYAOMDSA-N
XLogP4.12
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid
CID 165495085
(3R,4R)-1-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid
CID 178191337
(3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid
CID 178193214
(3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid
CID 178198526
(3R,4R)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid
CID 178202916
(3R,4R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]-3,4-dimethylpyrrolidine-3-carboxylic acid
CID 178194929
(3R,4R)-1-[1-benzyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-3-carbonyl]-3,4-dimethylpyrrolidine-3-carboxylic acid
CID 178193229
2-[4-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpentanoyl]piperazin-1-yl]acetic acid
CID 165459164
(2R,4R)-1-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpentanoyl]-2-methylpiperidine-4-carboxylic acid
CID 178193658
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhexanoic acid
CID 90132724
trans-(1R,2S)-2-[[[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178193520
(1S,6R)-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
CID 178193889

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid (CID 178192706) is (3R,4R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid is CC(CCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1C[C@H](C)[C@@](C)(C(=O)O)C1.
What is the InChIKey of (3R,4R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid?
The InChIKey is SSTRZOGVQYUGPA-JHPYAOMDSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-17(24(30)29-14-18(2)27(3,16-29)25(31)32)12-13-28-26(33)34-15-23-21-10-6-4-8-19(21)20-9-5-7-11-22(20)23/h4-11,17-18,23H,12-16H2,1-3H3,(H,28,33)(H,31,32)/t17?,18-,27-/m0/s1.
What are the key properties of (3R,4R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid?
(3R,4R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid has a molecular weight of 464.56 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 178192706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).