(3R,4R)-1-[1-benzyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-3-carbonyl]-3,4-dimethylpyrrolidine-3-carboxylic acid

C34H37N3O5 — CID 178193229

IUPAC(3R,4R)-1-[1-benzyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-3-carbonyl]-3,4-dimethylpyrrolidine-3-carboxylic acid
SMILESC[C@H]1CN(C(=O)C2(NC(=O)OCC3c4ccccc4-c4ccccc43)CCN(Cc3ccccc3)C2)C[C@]1(C)C(=O)O
InChIInChI=1S/C34H37N3O5/c1-23-18-37(21-33(23,2)31(39)40)30(38)34(16-17-36(22-34)19-24-10-4-3-5-11-24)35-32(41)42-20-29-27-14-8-6-12-25(27)26-13-7-9-15-28(26)29/h3-15,23,29H,16-22H2,1-2H3,(H,35,41)(H,39,40)/t23-,33-,34?/m0/s1
InChIKeyJFLIVYFMVXTJQE-QGPOTANOSA-N
MW567.69 g/mol
LogP4.74
Rot. Bonds7

About (3R,4R)-1-[1-benzyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-3-carbonyl]-3,4-dimethylpyrrolidine-3-carboxylic acid

(3R,4R)-1-[1-benzyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-3-carbonyl]-3,4-dimethylpyrrolidine-3-carboxylic acid (PubChem CID 178193229) has the molecular formula C34H37N3O5 and a molecular weight of 567.69 g/mol. Its IUPAC name is (3R,4R)-1-[1-benzyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-3-carbonyl]-3,4-dimethylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[1-benzyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-3-carbonyl]-3,4-dimethylpyrrolidine-3-carboxylic acid
PubChem CID178193229
Molecular FormulaC34H37N3O5
Molecular Weight567.69 g/mol
Exact Mass567.27
IUPAC Name(3R,4R)-1-[1-benzyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-3-carbonyl]-3,4-dimethylpyrrolidine-3-carboxylic acid
SMILESC[C@H]1CN(C(=O)C2(NC(=O)OCC3c4ccccc4-c4ccccc43)CCN(Cc3ccccc3)C2)C[C@]1(C)C(=O)O
InChIInChI=1S/C34H37N3O5/c1-23-18-37(21-33(23,2)31(39)40)30(38)34(16-17-36(22-34)19-24-10-4-3-5-11-24)35-32(41)42-20-29-27-14-8-6-12-25(27)26-13-7-9-15-28(26)29/h3-15,23,29H,16-22H2,1-2H3,(H,35,41)(H,39,40)/t23-,33-,34?/m0/s1
InChIKeyJFLIVYFMVXTJQE-QGPOTANOSA-N
XLogP4.74
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.69
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[[1-benzyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-3-carbonyl]amino]cyclopentyl]acetic acid
CID 165458399
(3R,4R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylbutanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid
CID 178192706
(3S,4S)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid
CID 165495085
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 162684955
(3R,4R)-1-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid
CID 178191337
(3R,4R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]-3,4-dimethylpyrrolidine-3-carboxylic acid
CID 178194929
(3R,4R)-1-[3-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]-3,4-dimethylpyrrolidine-3-carboxylic acid
CID 178202916
(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
1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylcyclobutane-1-carboxylic acid
CID 103563616
1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-3-methylcyclobutane-1-carboxylic acid
CID 146109638
4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(2-methylphenyl)piperidine-4-carboxylic acid
CID 23573630

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[1-benzyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-3-carbonyl]-3,4-dimethylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-[1-benzyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-3-carbonyl]-3,4-dimethylpyrrolidine-3-carboxylic acid (CID 178193229) is (3R,4R)-1-[1-benzyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-3-carbonyl]-3,4-dimethylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[1-benzyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-3-carbonyl]-3,4-dimethylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[1-benzyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-3-carbonyl]-3,4-dimethylpyrrolidine-3-carboxylic acid is C[C@H]1CN(C(=O)C2(NC(=O)OCC3c4ccccc4-c4ccccc43)CCN(Cc3ccccc3)C2)C[C@]1(C)C(=O)O.
What is the InChIKey of (3R,4R)-1-[1-benzyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-3-carbonyl]-3,4-dimethylpyrrolidine-3-carboxylic acid?
The InChIKey is JFLIVYFMVXTJQE-QGPOTANOSA-N. The full InChI is InChI=1S/C34H37N3O5/c1-23-18-37(21-33(23,2)31(39)40)30(38)34(16-17-36(22-34)19-24-10-4-3-5-11-24)35-32(41)42-20-29-27-14-8-6-12-25(27)26-13-7-9-15-28(26)29/h3-15,23,29H,16-22H2,1-2H3,(H,35,41)(H,39,40)/t23-,33-,34?/m0/s1.
What are the key properties of (3R,4R)-1-[1-benzyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-3-carbonyl]-3,4-dimethylpyrrolidine-3-carboxylic acid?
(3R,4R)-1-[1-benzyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-3-carbonyl]-3,4-dimethylpyrrolidine-3-carboxylic acid has a molecular weight of 567.69 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[1-benzyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-3-carbonyl]-3,4-dimethylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 178193229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).