tert-butyl (4R)-4-[[(2R)-1-[4-(benzylamino)piperidin-1-yl]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate

C31H48N4O4S2 — CID 21352112

IUPACtert-butyl (4R)-4-[[(2R)-1-[4-(benzylamino)piperidin-1-yl]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CSC[C@H]1C(=O)N[C@@H](CSCC1CCCCC1)C(=O)N1CCC(NCc2ccccc2)CC1
InChIInChI=1S/C31H48N4O4S2/c1-31(2,3)39-30(38)35-22-41-21-27(35)28(36)33-26(20-40-19-24-12-8-5-9-13-24)29(37)34-16-14-25(15-17-34)32-18-23-10-6-4-7-11-23/h4,6-7,10-11,24-27,32H,5,8-9,12-22H2,1-3H3,(H,33,36)/t26-,27-/m0/s1
InChIKeyQFCJLNDYZDLCNH-SVBPBHIXSA-N
MW604.88 g/mol
LogP4.88
Rot. Bonds10

About tert-butyl (4R)-4-[[(2R)-1-[4-(benzylamino)piperidin-1-yl]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate

tert-butyl (4R)-4-[[(2R)-1-[4-(benzylamino)piperidin-1-yl]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate (PubChem CID 21352112) has the molecular formula C31H48N4O4S2 and a molecular weight of 604.88 g/mol. Its IUPAC name is tert-butyl (4R)-4-[[(2R)-1-[4-(benzylamino)piperidin-1-yl]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[[(2R)-1-[4-(benzylamino)piperidin-1-yl]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
PubChem CID21352112
Molecular FormulaC31H48N4O4S2
Molecular Weight604.88 g/mol
Exact Mass604.31
IUPAC Nametert-butyl (4R)-4-[[(2R)-1-[4-(benzylamino)piperidin-1-yl]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CSC[C@H]1C(=O)N[C@@H](CSCC1CCCCC1)C(=O)N1CCC(NCc2ccccc2)CC1
InChIInChI=1S/C31H48N4O4S2/c1-31(2,3)39-30(38)35-22-41-21-27(35)28(36)33-26(20-40-19-24-12-8-5-9-13-24)29(37)34-16-14-25(15-17-34)32-18-23-10-6-4-7-11-23/h4,6-7,10-11,24-27,32H,5,8-9,12-22H2,1-3H3,(H,33,36)/t26-,27-/m0/s1
InChIKeyQFCJLNDYZDLCNH-SVBPBHIXSA-N
XLogP4.88
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.88
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (4R)-4-[[(2R)-1-[4-(benzylamino)piperidin-1-yl]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[[(2R)-1-[4-(benzylamino)piperidin-1-yl]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[[(2R)-1-[4-(benzylamino)piperidin-1-yl]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate (CID 21352112) is tert-butyl (4R)-4-[[(2R)-1-[4-(benzylamino)piperidin-1-yl]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[[(2R)-1-[4-(benzylamino)piperidin-1-yl]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[[(2R)-1-[4-(benzylamino)piperidin-1-yl]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate is CC(C)(C)OC(=O)N1CSC[C@H]1C(=O)N[C@@H](CSCC1CCCCC1)C(=O)N1CCC(NCc2ccccc2)CC1.
What is the InChIKey of tert-butyl (4R)-4-[[(2R)-1-[4-(benzylamino)piperidin-1-yl]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate?
The InChIKey is QFCJLNDYZDLCNH-SVBPBHIXSA-N. The full InChI is InChI=1S/C31H48N4O4S2/c1-31(2,3)39-30(38)35-22-41-21-27(35)28(36)33-26(20-40-19-24-12-8-5-9-13-24)29(37)34-16-14-25(15-17-34)32-18-23-10-6-4-7-11-23/h4,6-7,10-11,24-27,32H,5,8-9,12-22H2,1-3H3,(H,33,36)/t26-,27-/m0/s1.
What are the key properties of tert-butyl (4R)-4-[[(2R)-1-[4-(benzylamino)piperidin-1-yl]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate?
tert-butyl (4R)-4-[[(2R)-1-[4-(benzylamino)piperidin-1-yl]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate has a molecular weight of 604.88 g/mol, XLogP of 4.88, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[[(2R)-1-[4-(benzylamino)piperidin-1-yl]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 21352112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).