propan-2-yl (4R)-4-[[(2R)-1-[4-(benzylamino)piperazin-1-yl]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate

C29H45N5O4S2 — CID 59123908

IUPACpropan-2-yl (4R)-4-[[(2R)-1-[4-(benzylamino)piperazin-1-yl]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
SMILESCC(C)OC(=O)N1CSC[C@H]1C(=O)N[C@@H](CSCC1CCCCC1)C(=O)N1CCN(NCc2ccccc2)CC1
InChIInChI=1S/C29H45N5O4S2/c1-22(2)38-29(37)34-21-40-20-26(34)27(35)31-25(19-39-18-24-11-7-4-8-12-24)28(36)32-13-15-33(16-14-32)30-17-23-9-5-3-6-10-23/h3,5-6,9-10,22,24-26,30H,4,7-8,11-21H2,1-2H3,(H,31,35)/t25-,26-/m0/s1
InChIKeyJYVBVEFANVFBGG-UIOOFZCWSA-N
MW591.84 g/mol
LogP3.55
Rot. Bonds11

About propan-2-yl (4R)-4-[[(2R)-1-[4-(benzylamino)piperazin-1-yl]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate

propan-2-yl (4R)-4-[[(2R)-1-[4-(benzylamino)piperazin-1-yl]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate (PubChem CID 59123908) has the molecular formula C29H45N5O4S2 and a molecular weight of 591.84 g/mol. Its IUPAC name is propan-2-yl (4R)-4-[[(2R)-1-[4-(benzylamino)piperazin-1-yl]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (4R)-4-[[(2R)-1-[4-(benzylamino)piperazin-1-yl]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
PubChem CID59123908
Molecular FormulaC29H45N5O4S2
Molecular Weight591.84 g/mol
Exact Mass591.29
IUPAC Namepropan-2-yl (4R)-4-[[(2R)-1-[4-(benzylamino)piperazin-1-yl]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate
SMILESCC(C)OC(=O)N1CSC[C@H]1C(=O)N[C@@H](CSCC1CCCCC1)C(=O)N1CCN(NCc2ccccc2)CC1
InChIInChI=1S/C29H45N5O4S2/c1-22(2)38-29(37)34-21-40-20-26(34)27(35)31-25(19-39-18-24-11-7-4-8-12-24)28(36)32-13-15-33(16-14-32)30-17-23-9-5-3-6-10-23/h3,5-6,9-10,22,24-26,30H,4,7-8,11-21H2,1-2H3,(H,31,35)/t25-,26-/m0/s1
InChIKeyJYVBVEFANVFBGG-UIOOFZCWSA-N
XLogP3.55
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.84
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze propan-2-yl (4R)-4-[[(2R)-1-[4-(benzylamino)piperazin-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 propan-2-yl (4R)-4-[[(2R)-1-[4-(benzylamino)piperazin-1-yl]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate?
The IUPAC name of propan-2-yl (4R)-4-[[(2R)-1-[4-(benzylamino)piperazin-1-yl]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate (CID 59123908) is propan-2-yl (4R)-4-[[(2R)-1-[4-(benzylamino)piperazin-1-yl]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for propan-2-yl (4R)-4-[[(2R)-1-[4-(benzylamino)piperazin-1-yl]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for propan-2-yl (4R)-4-[[(2R)-1-[4-(benzylamino)piperazin-1-yl]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate is CC(C)OC(=O)N1CSC[C@H]1C(=O)N[C@@H](CSCC1CCCCC1)C(=O)N1CCN(NCc2ccccc2)CC1.
What is the InChIKey of propan-2-yl (4R)-4-[[(2R)-1-[4-(benzylamino)piperazin-1-yl]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate?
The InChIKey is JYVBVEFANVFBGG-UIOOFZCWSA-N. The full InChI is InChI=1S/C29H45N5O4S2/c1-22(2)38-29(37)34-21-40-20-26(34)27(35)31-25(19-39-18-24-11-7-4-8-12-24)28(36)32-13-15-33(16-14-32)30-17-23-9-5-3-6-10-23/h3,5-6,9-10,22,24-26,30H,4,7-8,11-21H2,1-2H3,(H,31,35)/t25-,26-/m0/s1.
What are the key properties of propan-2-yl (4R)-4-[[(2R)-1-[4-(benzylamino)piperazin-1-yl]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate?
propan-2-yl (4R)-4-[[(2R)-1-[4-(benzylamino)piperazin-1-yl]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate has a molecular weight of 591.84 g/mol, XLogP of 3.55, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (4R)-4-[[(2R)-1-[4-(benzylamino)piperazin-1-yl]-3-(cyclohexylmethylsulfanyl)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 59123908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).