tert-butyl 4-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylphenyl]methyl]piperazine-1-carboxylate

C29H39N3O5S — CID 20648544

IUPACtert-butyl 4-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylphenyl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)[C@H](CCSC)NC(=O)c1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)cc1-c1ccccc1
InChIInChI=1S/C29H39N3O5S/c1-29(2,3)37-28(35)32-16-14-31(15-17-32)20-21-11-12-23(24(19-21)22-9-7-6-8-10-22)26(33)30-25(13-18-38-5)27(34)36-4/h6-12,19,25H,13-18,20H2,1-5H3,(H,30,33)/t25-/m0/s1
InChIKeyVMOQAJUDVYTJPX-VWLOTQADSA-N
MW541.71 g/mol
LogP4.43
Rot. Bonds9

About tert-butyl 4-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylphenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylphenyl]methyl]piperazine-1-carboxylate (PubChem CID 20648544) has the molecular formula C29H39N3O5S and a molecular weight of 541.71 g/mol. Its IUPAC name is tert-butyl 4-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylphenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylphenyl]methyl]piperazine-1-carboxylate
PubChem CID20648544
Molecular FormulaC29H39N3O5S
Molecular Weight541.71 g/mol
Exact Mass541.26
IUPAC Nametert-butyl 4-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylphenyl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)[C@H](CCSC)NC(=O)c1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)cc1-c1ccccc1
InChIInChI=1S/C29H39N3O5S/c1-29(2,3)37-28(35)32-16-14-31(15-17-32)20-21-11-12-23(24(19-21)22-9-7-6-8-10-22)26(33)30-25(13-18-38-5)27(34)36-4/h6-12,19,25H,13-18,20H2,1-5H3,(H,30,33)/t25-/m0/s1
InChIKeyVMOQAJUDVYTJPX-VWLOTQADSA-N
XLogP4.43
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.71
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylphenyl]methyl]piperazine-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 (4R)-4-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylanilino]methyl]-1,3-thiazolidine-3-carboxylate
CID 54554572
methyl 2-[(4-benzylpiperazine-1-carbonyl)amino]-4-methylsulfanylbutanoate
CID 3341859
methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoate
CID 23436495
methyl 4-methylsulfanyl-2-[[2-phenyl-4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate
CID 23436154
tert-butyl 4-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]piperazine-1-carboxylate
CID 46511674
lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281672
lithium 2-[[4-[[4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014164
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 4888742
tert-butyl 4-cyclohexyl-2-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-(2-methylphenyl)phenyl]methyl]butanoate
CID 59953474
methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]butanoate
CID 23436089
methyl (2S)-4-methylsulfanyl-2-[[4-[[[(2S)-5-oxopyrrolidin-2-yl]amino]methylsulfonylamino]-2-phenylbenzoyl]amino]butanoate
CID 20622855
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylphenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylphenyl]methyl]piperazine-1-carboxylate (CID 20648544) is tert-butyl 4-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylphenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylphenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylphenyl]methyl]piperazine-1-carboxylate is COC(=O)[C@H](CCSC)NC(=O)c1ccc(CN2CCN(C(=O)OC(C)(C)C)CC2)cc1-c1ccccc1.
What is the InChIKey of tert-butyl 4-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylphenyl]methyl]piperazine-1-carboxylate?
The InChIKey is VMOQAJUDVYTJPX-VWLOTQADSA-N. The full InChI is InChI=1S/C29H39N3O5S/c1-29(2,3)37-28(35)32-16-14-31(15-17-32)20-21-11-12-23(24(19-21)22-9-7-6-8-10-22)26(33)30-25(13-18-38-5)27(34)36-4/h6-12,19,25H,13-18,20H2,1-5H3,(H,30,33)/t25-/m0/s1.
What are the key properties of tert-butyl 4-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylphenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylphenyl]methyl]piperazine-1-carboxylate has a molecular weight of 541.71 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]carbamoyl]-3-phenylphenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 20648544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).