tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[4-(2-methylsulfonylacetyl)phenyl]phenyl]piperidine-1-carboxylate

C42H51N3O7S — CID 58005935

IUPACtert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[4-(2-methylsulfonylacetyl)phenyl]phenyl]piperidine-1-carboxylate
SMILESCOCCCn1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2cccc(-c3ccc(C(=O)CS(C)(=O)=O)cc3)c2)C2CC2)c2ccccc21
InChIInChI=1S/C42H51N3O7S/c1-42(2,3)52-41(48)44-22-20-35(32-11-8-10-31(24-32)29-14-16-30(17-15-29)39(46)28-53(5,49)50)37(27-44)40(47)45(34-18-19-34)26-33-25-43(21-9-23-51-4)38-13-7-6-12-36(33)38/h6-8,10-17,24-25,34-35,37H,9,18-23,26-28H2,1-5H3/t35-,37+/m1/s1
InChIKeyCUHSLUIOEUPLTC-BZFILIQBSA-N
MW741.95 g/mol
LogP7.10
Rot. Bonds13

About tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[4-(2-methylsulfonylacetyl)phenyl]phenyl]piperidine-1-carboxylate

tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[4-(2-methylsulfonylacetyl)phenyl]phenyl]piperidine-1-carboxylate (PubChem CID 58005935) has the molecular formula C42H51N3O7S and a molecular weight of 741.95 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[4-(2-methylsulfonylacetyl)phenyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[4-(2-methylsulfonylacetyl)phenyl]phenyl]piperidine-1-carboxylate
PubChem CID58005935
Molecular FormulaC42H51N3O7S
Molecular Weight741.95 g/mol
Exact Mass741.34
IUPAC Nametert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[4-(2-methylsulfonylacetyl)phenyl]phenyl]piperidine-1-carboxylate
SMILESCOCCCn1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2cccc(-c3ccc(C(=O)CS(C)(=O)=O)cc3)c2)C2CC2)c2ccccc21
InChIInChI=1S/C42H51N3O7S/c1-42(2,3)52-41(48)44-22-20-35(32-11-8-10-31(24-32)29-14-16-30(17-15-29)39(46)28-53(5,49)50)37(27-44)40(47)45(34-18-19-34)26-33-25-43(21-9-23-51-4)38-13-7-6-12-36(33)38/h6-8,10-17,24-25,34-35,37H,9,18-23,26-28H2,1-5H3/t35-,37+/m1/s1
InChIKeyCUHSLUIOEUPLTC-BZFILIQBSA-N
XLogP7.10
TPSA115.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.95
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[4-(2-methylsulfonylacetyl)phenyl]phenyl]piperidine-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 (4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(4-fluorophenyl)phenyl]piperidine-1-carboxylate
CID 58006084
tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(4-nitrophenyl)phenyl]piperidine-1-carboxylate
CID 58006033
tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[4-(2H-tetrazol-5-yl)phenyl]phenyl]piperidine-1-carboxylate
CID 58005888
tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(1H-indol-6-yl)phenyl]piperidine-1-carboxylate
CID 58005773
tert-butyl (4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-(3-methoxy-5-phenylphenyl)piperidine-1-carboxylate
CID 58005926
tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[3-(2H-tetrazol-5-yl)phenyl]phenyl]piperidine-1-carboxylate
CID 58006032
tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(3H-inden-5-yl)phenyl]piperidine-1-carboxylate
CID 58483670
1-[2-[4-[3-[(3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]phenoxy]ethyl]pyrrolidine-2-carboxylic acid
CID 58005525
2-[6-[3-[(3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]pyridazin-3-yl]oxyacetic acid
CID 58005600
tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-(5-hydroxypent-1-ynyl)phenyl]piperidine-1-carboxylate
CID 58005702
tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-(3-phenyl-1,2-oxazol-5-yl)piperidine-1-carboxylate
CID 58006114
(3R,4S)-N-cyclopropyl-4-[3-(3-fluorophenyl)phenyl]-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]-1-[2-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]piperidine-3-carboxamide
CID 143253646

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[4-(2-methylsulfonylacetyl)phenyl]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[4-(2-methylsulfonylacetyl)phenyl]phenyl]piperidine-1-carboxylate (CID 58005935) is tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[4-(2-methylsulfonylacetyl)phenyl]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[4-(2-methylsulfonylacetyl)phenyl]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[4-(2-methylsulfonylacetyl)phenyl]phenyl]piperidine-1-carboxylate is COCCCn1cc(CN(C(=O)[C@H]2CN(C(=O)OC(C)(C)C)CC[C@@H]2c2cccc(-c3ccc(C(=O)CS(C)(=O)=O)cc3)c2)C2CC2)c2ccccc21.
What is the InChIKey of tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[4-(2-methylsulfonylacetyl)phenyl]phenyl]piperidine-1-carboxylate?
The InChIKey is CUHSLUIOEUPLTC-BZFILIQBSA-N. The full InChI is InChI=1S/C42H51N3O7S/c1-42(2,3)52-41(48)44-22-20-35(32-11-8-10-31(24-32)29-14-16-30(17-15-29)39(46)28-53(5,49)50)37(27-44)40(47)45(34-18-19-34)26-33-25-43(21-9-23-51-4)38-13-7-6-12-36(33)38/h6-8,10-17,24-25,34-35,37H,9,18-23,26-28H2,1-5H3/t35-,37+/m1/s1.
What are the key properties of tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[4-(2-methylsulfonylacetyl)phenyl]phenyl]piperidine-1-carboxylate?
tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[4-(2-methylsulfonylacetyl)phenyl]phenyl]piperidine-1-carboxylate has a molecular weight of 741.95 g/mol, XLogP of 7.10, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-[cyclopropyl-[[1-(3-methoxypropyl)indol-3-yl]methyl]carbamoyl]-4-[3-[4-(2-methylsulfonylacetyl)phenyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 58005935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).