(3R,4R)-1-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid

C28H34N2O5 — CID 178191631

IUPAC(3R,4R)-1-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC(C)CC(CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1C[C@H](C(=O)O)[C@@H](C)C1
InChIInChI=1S/C28H34N2O5/c1-17(2)12-19(26(31)30-14-18(3)24(15-30)27(32)33)13-29-28(34)35-16-25-22-10-6-4-8-20(22)21-9-5-7-11-23(21)25/h4-11,17-19,24-25H,12-16H2,1-3H3,(H,29,34)(H,32,33)/t18-,19?,24-/m0/s1
InChIKeyWTQUAISNUKVKBQ-GZODMWGESA-N
MW478.59 g/mol
LogP4.37
Rot. Bonds8

About (3R,4R)-1-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid

(3R,4R)-1-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 178191631) has the molecular formula C28H34N2O5 and a molecular weight of 478.59 g/mol. Its IUPAC name is (3R,4R)-1-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID178191631
Molecular FormulaC28H34N2O5
Molecular Weight478.59 g/mol
Exact Mass478.25
IUPAC Name(3R,4R)-1-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC(C)CC(CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1C[C@H](C(=O)O)[C@@H](C)C1
InChIInChI=1S/C28H34N2O5/c1-17(2)12-19(26(31)30-14-18(3)24(15-30)27(32)33)13-29-28(34)35-16-25-22-10-6-4-8-20(22)21-9-5-7-11-23(21)25/h4-11,17-19,24-25H,12-16H2,1-3H3,(H,29,34)(H,32,33)/t18-,19?,24-/m0/s1
InChIKeyWTQUAISNUKVKBQ-GZODMWGESA-N
XLogP4.37
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,4R)-1-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

1-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 165478066
(3R,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 178192807
(3R)-3-[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-methylpentanoyl]amino]butanoic acid
CID 165498207
1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 178199207
(3R,4R)-1-[(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 178193047
(3R,4R)-1-[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 178198448
trans-(1R,2S)-2-[[[(3S)-3-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-5-methylhexanoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178195744
(1S,6R)-3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]-3-azabicyclo[4.1.0]heptane-7-carboxylic acid
CID 178193889
trans-(1R,2S)-2-[[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178193406
cis-(1R,2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]cyclohexane-1-carboxylic acid
CID 178191918
9H-fluoren-9-ylmethyl N-[(2S,5R)-2-amino-5-carbamoyl-7-methyl-3-oxooctyl]carbamate
CID 159979208
(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-[3-(2-methylpropyl)phenyl]propanoic acid
CID 170899360

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid (CID 178191631) is (3R,4R)-1-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid is CC(C)CC(CNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N1C[C@H](C(=O)O)[C@@H](C)C1.
What is the InChIKey of (3R,4R)-1-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is WTQUAISNUKVKBQ-GZODMWGESA-N. The full InChI is InChI=1S/C28H34N2O5/c1-17(2)12-19(26(31)30-14-18(3)24(15-30)27(32)33)13-29-28(34)35-16-25-22-10-6-4-8-20(22)21-9-5-7-11-23(21)25/h4-11,17-19,24-25H,12-16H2,1-3H3,(H,29,34)(H,32,33)/t18-,19?,24-/m0/s1.
What are the key properties of (3R,4R)-1-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid?
(3R,4R)-1-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 478.59 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-methylpentanoyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 178191631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).