tert-butyl (2S,4S)-2-(2,3-dihydro-1H-inden-5-ylcarbamoyl)-4-(4-phenylbutanoylamino)pyrrolidine-1-carboxylate

C29H37N3O4 — CID 70174260

IUPACtert-butyl (2S,4S)-2-(2,3-dihydro-1H-inden-5-ylcarbamoyl)-4-(4-phenylbutanoylamino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](NC(=O)CCCc2ccccc2)C[C@H]1C(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C29H37N3O4/c1-29(2,3)36-28(35)32-19-24(30-26(33)14-7-11-20-9-5-4-6-10-20)18-25(32)27(34)31-23-16-15-21-12-8-13-22(21)17-23/h4-6,9-10,15-17,24-25H,7-8,11-14,18-19H2,1-3H3,(H,30,33)(H,31,34)/t24-,25-/m0/s1
InChIKeyQAIYMRSRUUMLPR-DQEYMECFSA-N
MW491.63 g/mol
LogP4.63
Rot. Bonds7

About tert-butyl (2S,4S)-2-(2,3-dihydro-1H-inden-5-ylcarbamoyl)-4-(4-phenylbutanoylamino)pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-(2,3-dihydro-1H-inden-5-ylcarbamoyl)-4-(4-phenylbutanoylamino)pyrrolidine-1-carboxylate (PubChem CID 70174260) has the molecular formula C29H37N3O4 and a molecular weight of 491.63 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-(2,3-dihydro-1H-inden-5-ylcarbamoyl)-4-(4-phenylbutanoylamino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-(2,3-dihydro-1H-inden-5-ylcarbamoyl)-4-(4-phenylbutanoylamino)pyrrolidine-1-carboxylate
PubChem CID70174260
Molecular FormulaC29H37N3O4
Molecular Weight491.63 g/mol
Exact Mass491.28
IUPAC Nametert-butyl (2S,4S)-2-(2,3-dihydro-1H-inden-5-ylcarbamoyl)-4-(4-phenylbutanoylamino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](NC(=O)CCCc2ccccc2)C[C@H]1C(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C29H37N3O4/c1-29(2,3)36-28(35)32-19-24(30-26(33)14-7-11-20-9-5-4-6-10-20)18-25(32)27(34)31-23-16-15-21-12-8-13-22(21)17-23/h4-6,9-10,15-17,24-25H,7-8,11-14,18-19H2,1-3H3,(H,30,33)(H,31,34)/t24-,25-/m0/s1
InChIKeyQAIYMRSRUUMLPR-DQEYMECFSA-N
XLogP4.63
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S,4S)-2-(2,3-dihydro-1H-inden-5-ylcarbamoyl)-4-(4-phenylbutanoylamino)pyrrolidine-1-carboxylate 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

tert-butyl (2S)-2-[(4-benzylphenyl)carbamoyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate
CID 70174801
tert-butyl (2R)-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[4-(4-phenylbutanoyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 70175600
N-(2,3-dihydro-1H-inden-5-yl)-3-phenylpropanamide
CID 4239191
tert-butyl (2S,4R)-2-[(2S,4R)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-2-(quinolin-3-ylcarbamoyl)pyrrolidine-1-carbonyl]-4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]pyrrolidine-1-carboxylate
CID 21341564
tert-butyl (2S,4S)-2-[(4-fluoro-3-methylphenyl)carbamoyl]-4-phenylmethoxypyrrolidine-1-carboxylate
CID 156637438
tert-butyl (2R,4S)-2-[(2S,4R)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-2-(quinolin-3-ylcarbamoyl)pyrrolidine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate
CID 21341554
(3S,5R)-3-N-cyclopropyl-5-N-(2,3-dihydro-1H-inden-5-yl)-1-(2-phenylethyl)piperidine-3,5-dicarboxamide
CID 56858429
1-O-tert-butyl 2-O-methyl (2S,4S)-4-benzamidopyrrolidine-1,2-dicarboxylate;ethane
CID 143708542
tert-butyl (2S,4S)-4-hydroxy-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 70176092
tert-butyl (4R)-4-(naphthalen-2-ylcarbamoyl)-1,3-thiazolidine-3-carboxylate
CID 96564763
tert-butyl (2S,4S)-2-[(2S,4R)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-2-(quinolin-3-ylcarbamoyl)pyrrolidine-1-carbonyl]-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate
CID 21341551
(4R)-4-anilino-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 70952551

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-(2,3-dihydro-1H-inden-5-ylcarbamoyl)-4-(4-phenylbutanoylamino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-(2,3-dihydro-1H-inden-5-ylcarbamoyl)-4-(4-phenylbutanoylamino)pyrrolidine-1-carboxylate (CID 70174260) is tert-butyl (2S,4S)-2-(2,3-dihydro-1H-inden-5-ylcarbamoyl)-4-(4-phenylbutanoylamino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-(2,3-dihydro-1H-inden-5-ylcarbamoyl)-4-(4-phenylbutanoylamino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-(2,3-dihydro-1H-inden-5-ylcarbamoyl)-4-(4-phenylbutanoylamino)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](NC(=O)CCCc2ccccc2)C[C@H]1C(=O)Nc1ccc2c(c1)CCC2.
What is the InChIKey of tert-butyl (2S,4S)-2-(2,3-dihydro-1H-inden-5-ylcarbamoyl)-4-(4-phenylbutanoylamino)pyrrolidine-1-carboxylate?
The InChIKey is QAIYMRSRUUMLPR-DQEYMECFSA-N. The full InChI is InChI=1S/C29H37N3O4/c1-29(2,3)36-28(35)32-19-24(30-26(33)14-7-11-20-9-5-4-6-10-20)18-25(32)27(34)31-23-16-15-21-12-8-13-22(21)17-23/h4-6,9-10,15-17,24-25H,7-8,11-14,18-19H2,1-3H3,(H,30,33)(H,31,34)/t24-,25-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-(2,3-dihydro-1H-inden-5-ylcarbamoyl)-4-(4-phenylbutanoylamino)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-(2,3-dihydro-1H-inden-5-ylcarbamoyl)-4-(4-phenylbutanoylamino)pyrrolidine-1-carboxylate has a molecular weight of 491.63 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-(2,3-dihydro-1H-inden-5-ylcarbamoyl)-4-(4-phenylbutanoylamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 70174260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).