(2S)-2-tert-butyl-4-[(3R)-3-[(4-chlorophenyl)methyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid

C44H47ClN2O5 — CID 175165830

IUPAC(2S)-2-tert-butyl-4-[(3R)-3-[(4-chlorophenyl)methyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid
SMILESCC(C)(C)[C@@H](C(=O)O)C(C(=O)N1CCC[C@](Cc2ccc(Cl)cc2)(NC(=O)OCC2c3ccccc3-c3ccccc32)C1)[C@@H]1CCc2ccccc21
InChIInChI=1S/C44H47ClN2O5/c1-43(2,3)39(41(49)50)38(36-22-19-29-11-4-5-12-31(29)36)40(48)47-24-10-23-44(27-47,25-28-17-20-30(45)21-18-28)46-42(51)52-26-37-34-15-8-6-13-32(34)33-14-7-9-16-35(33)37/h4-9,11-18,20-21,36-39H,10,19,22-27H2,1-3H3,(H,46,51)(H,49,50)/t36-,38?,39-,44-/m1/s1
InChIKeyLMGVTWBCDXEXEB-QIVQTQBUSA-N
MW719.32 g/mol
LogP8.88
Rot. Bonds9

About (2S)-2-tert-butyl-4-[(3R)-3-[(4-chlorophenyl)methyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid

(2S)-2-tert-butyl-4-[(3R)-3-[(4-chlorophenyl)methyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid (PubChem CID 175165830) has the molecular formula C44H47ClN2O5 and a molecular weight of 719.32 g/mol. Its IUPAC name is (2S)-2-tert-butyl-4-[(3R)-3-[(4-chlorophenyl)methyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-tert-butyl-4-[(3R)-3-[(4-chlorophenyl)methyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid
PubChem CID175165830
Molecular FormulaC44H47ClN2O5
Molecular Weight719.32 g/mol
Exact Mass718.32
IUPAC Name(2S)-2-tert-butyl-4-[(3R)-3-[(4-chlorophenyl)methyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid
SMILESCC(C)(C)[C@@H](C(=O)O)C(C(=O)N1CCC[C@](Cc2ccc(Cl)cc2)(NC(=O)OCC2c3ccccc3-c3ccccc32)C1)[C@@H]1CCc2ccccc21
InChIInChI=1S/C44H47ClN2O5/c1-43(2,3)39(41(49)50)38(36-22-19-29-11-4-5-12-31(29)36)40(48)47-24-10-23-44(27-47,25-28-17-20-30(45)21-18-28)46-42(51)52-26-37-34-15-8-6-13-32(34)33-14-7-9-16-35(33)37/h4-9,11-18,20-21,36-39H,10,19,22-27H2,1-3H3,(H,46,51)(H,49,50)/t36-,38?,39-,44-/m1/s1
InChIKeyLMGVTWBCDXEXEB-QIVQTQBUSA-N
XLogP8.88
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.32
LogP ≤ 58.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-tert-butyl-4-[(3R)-3-[(4-chlorophenyl)methyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[3-[(4-chlorophenyl)methyl]-3-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methoxypropanoyl]amino]piperidin-1-yl]-3-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid
CID 146584346
tert-butyl 4-[(3R)-3-amino-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoate
CID 146584431
2-[1-[[1-benzyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)pyrrolidine-3-carbonyl]amino]cyclopentyl]acetic acid
CID 165458399
(2S)-2-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 51358311
4-[3-[[2-amino-3-[tert-butyl(dimethyl)silyl]oxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-2-methyl-4-oxobutanoic acid
CID 175154881
4-[3-[(2-amino-3-methoxypropanoyl)amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid
CID 146584193
(3R)-4-[(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-benzyl-4-oxobutanoic acid
CID 146584189
2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)thian-4-yl]acetic acid
CID 17040197
1-(4-chlorophenyl)-4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-4-carboxylic acid
CID 22145281
(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylic acid
CID 146584112
(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)-2,3-dihydroindene-1-carboxylic acid
CID 1268153
2-[4-[2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopropyl]acetyl]-1,4-diazepan-1-yl]acetic acid
CID 165446516

Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-4-[(3R)-3-[(4-chlorophenyl)methyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-tert-butyl-4-[(3R)-3-[(4-chlorophenyl)methyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid (CID 175165830) is (2S)-2-tert-butyl-4-[(3R)-3-[(4-chlorophenyl)methyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-tert-butyl-4-[(3R)-3-[(4-chlorophenyl)methyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-tert-butyl-4-[(3R)-3-[(4-chlorophenyl)methyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid is CC(C)(C)[C@@H](C(=O)O)C(C(=O)N1CCC[C@](Cc2ccc(Cl)cc2)(NC(=O)OCC2c3ccccc3-c3ccccc32)C1)[C@@H]1CCc2ccccc21.
What is the InChIKey of (2S)-2-tert-butyl-4-[(3R)-3-[(4-chlorophenyl)methyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid?
The InChIKey is LMGVTWBCDXEXEB-QIVQTQBUSA-N. The full InChI is InChI=1S/C44H47ClN2O5/c1-43(2,3)39(41(49)50)38(36-22-19-29-11-4-5-12-31(29)36)40(48)47-24-10-23-44(27-47,25-28-17-20-30(45)21-18-28)46-42(51)52-26-37-34-15-8-6-13-32(34)33-14-7-9-16-35(33)37/h4-9,11-18,20-21,36-39H,10,19,22-27H2,1-3H3,(H,46,51)(H,49,50)/t36-,38?,39-,44-/m1/s1.
What are the key properties of (2S)-2-tert-butyl-4-[(3R)-3-[(4-chlorophenyl)methyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid?
(2S)-2-tert-butyl-4-[(3R)-3-[(4-chlorophenyl)methyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid has a molecular weight of 719.32 g/mol, XLogP of 8.88, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-4-[(3R)-3-[(4-chlorophenyl)methyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)piperidin-1-yl]-3-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 175165830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).