(3R,4R)-1-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoyl]-4-methylpyrrolidine-3-carboxylic acid

C28H34N2O5 — CID 178198448

IUPAC(3R,4R)-1-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCCCC[C@@H](CC(=O)N1C[C@H](C(=O)O)[C@@H](C)C1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H34N2O5/c1-3-4-9-19(14-26(31)30-15-18(2)24(16-30)27(32)33)29-28(34)35-17-25-22-12-7-5-10-20(22)21-11-6-8-13-23(21)25/h5-8,10-13,18-19,24-25H,3-4,9,14-17H2,1-2H3,(H,29,34)(H,32,33)/t18-,19-,24-/m0/s1
InChIKeyZKBJRYRRUILPJI-JXQFQVJHSA-N
MW478.59 g/mol
LogP4.65
Rot. Bonds9

About (3R,4R)-1-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoyl]-4-methylpyrrolidine-3-carboxylic acid

(3R,4R)-1-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 178198448) has the molecular formula C28H34N2O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is (3R,4R)-1-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID178198448
Molecular FormulaC28H34N2O5
Molecular Weight478.59 g/mol
Exact Mass478.25
IUPAC Name(3R,4R)-1-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCCCC[C@@H](CC(=O)N1C[C@H](C(=O)O)[C@@H](C)C1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H34N2O5/c1-3-4-9-19(14-26(31)30-15-18(2)24(16-30)27(32)33)29-28(34)35-17-25-22-12-7-5-10-20(22)21-11-6-8-13-23(21)25/h5-8,10-13,18-19,24-25H,3-4,9,14-17H2,1-2H3,(H,29,34)(H,32,33)/t18-,19-,24-/m0/s1
InChIKeyZKBJRYRRUILPJI-JXQFQVJHSA-N
XLogP4.65
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,4R)-1-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoyl]-4-methylpyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4R)-1-[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 178193047
2-[1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoyl]azetidin-3-yl]propanoic acid
CID 165461626
2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoylamino]methyl]cyclopropane-1-carboxylic acid
CID 165456115
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)nonanoic acid
CID 95897978
9H-fluoren-9-ylmethyl N-[(2S)-1-hydroxyhexan-2-yl]carbamate
CID 57359373
(2R)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoylamino]-3-methylbutanoic acid
CID 165461568
(3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 178192807
1-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 165478066
(3R,4R)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid
CID 178202916
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
(3R,4R)-1-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 178191631
2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]cyclopentane-1-carboxylic acid
CID 165480945

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoyl]-4-methylpyrrolidine-3-carboxylic acid (CID 178198448) is (3R,4R)-1-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoyl]-4-methylpyrrolidine-3-carboxylic acid is CCCC[C@@H](CC(=O)N1C[C@H](C(=O)O)[C@@H](C)C1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (3R,4R)-1-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is ZKBJRYRRUILPJI-JXQFQVJHSA-N. The full InChI is InChI=1S/C28H34N2O5/c1-3-4-9-19(14-26(31)30-15-18(2)24(16-30)27(32)33)29-28(34)35-17-25-22-12-7-5-10-20(22)21-11-6-8-13-23(21)25/h5-8,10-13,18-19,24-25H,3-4,9,14-17H2,1-2H3,(H,29,34)(H,32,33)/t18-,19-,24-/m0/s1.
What are the key properties of (3R,4R)-1-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoyl]-4-methylpyrrolidine-3-carboxylic acid?
(3R,4R)-1-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 478.59 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 178198448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).