tert-butyl (3S,5S)-3-[2-[2-[[(2S,3R)-2-amino-3-(4-chlorophenyl)-3-(oxan-4-yl)propanoyl]amino]-6-fluorophenyl]ethyl]-4-(benzenesulfonyl)-5-methylpiperazine-1-carboxylate

C38H48ClFN4O6S — CID 121377944

IUPACtert-butyl (3S,5S)-3-[2-[2-[[(2S,3R)-2-amino-3-(4-chlorophenyl)-3-(oxan-4-yl)propanoyl]amino]-6-fluorophenyl]ethyl]-4-(benzenesulfonyl)-5-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)C[C@H](CCc2c(F)cccc2NC(=O)[C@@H](N)[C@@H](c2ccc(Cl)cc2)C2CCOCC2)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C38H48ClFN4O6S/c1-25-23-43(37(46)50-38(2,3)4)24-29(44(25)51(47,48)30-9-6-5-7-10-30)17-18-31-32(40)11-8-12-33(31)42-36(45)35(41)34(27-19-21-49-22-20-27)26-13-15-28(39)16-14-26/h5-16,25,27,29,34-35H,17-24,41H2,1-4H3,(H,42,45)/t25-,29-,34-,35-/m0/s1
InChIKeyLWSKYZRNRVOKAV-QBEVNCJISA-N
MW743.34 g/mol
LogP6.59
Rot. Bonds10

About tert-butyl (3S,5S)-3-[2-[2-[[(2S,3R)-2-amino-3-(4-chlorophenyl)-3-(oxan-4-yl)propanoyl]amino]-6-fluorophenyl]ethyl]-4-(benzenesulfonyl)-5-methylpiperazine-1-carboxylate

tert-butyl (3S,5S)-3-[2-[2-[[(2S,3R)-2-amino-3-(4-chlorophenyl)-3-(oxan-4-yl)propanoyl]amino]-6-fluorophenyl]ethyl]-4-(benzenesulfonyl)-5-methylpiperazine-1-carboxylate (PubChem CID 121377944) has the molecular formula C38H48ClFN4O6S and a molecular weight of 743.34 g/mol. Its IUPAC name is tert-butyl (3S,5S)-3-[2-[2-[[(2S,3R)-2-amino-3-(4-chlorophenyl)-3-(oxan-4-yl)propanoyl]amino]-6-fluorophenyl]ethyl]-4-(benzenesulfonyl)-5-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5S)-3-[2-[2-[[(2S,3R)-2-amino-3-(4-chlorophenyl)-3-(oxan-4-yl)propanoyl]amino]-6-fluorophenyl]ethyl]-4-(benzenesulfonyl)-5-methylpiperazine-1-carboxylate
PubChem CID121377944
Molecular FormulaC38H48ClFN4O6S
Molecular Weight743.34 g/mol
Exact Mass742.30
IUPAC Nametert-butyl (3S,5S)-3-[2-[2-[[(2S,3R)-2-amino-3-(4-chlorophenyl)-3-(oxan-4-yl)propanoyl]amino]-6-fluorophenyl]ethyl]-4-(benzenesulfonyl)-5-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)C[C@H](CCc2c(F)cccc2NC(=O)[C@@H](N)[C@@H](c2ccc(Cl)cc2)C2CCOCC2)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C38H48ClFN4O6S/c1-25-23-43(37(46)50-38(2,3)4)24-29(44(25)51(47,48)30-9-6-5-7-10-30)17-18-31-32(40)11-8-12-33(31)42-36(45)35(41)34(27-19-21-49-22-20-27)26-13-15-28(39)16-14-26/h5-16,25,27,29,34-35H,17-24,41H2,1-4H3,(H,42,45)/t25-,29-,34-,35-/m0/s1
InChIKeyLWSKYZRNRVOKAV-QBEVNCJISA-N
XLogP6.59
TPSA131.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.34
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3S,5S)-3-[2-[2-[[(2S,3R)-2-amino-3-(4-chlorophenyl)-3-(oxan-4-yl)propanoyl]amino]-6-fluorophenyl]ethyl]-4-(benzenesulfonyl)-5-methylpiperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5S)-3-[2-[2-[[(2S,3R)-2-amino-3-(4-chlorophenyl)-3-(oxan-4-yl)propanoyl]amino]-6-fluorophenyl]ethyl]-4-(benzenesulfonyl)-5-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S,5S)-3-[2-[2-[[(2S,3R)-2-amino-3-(4-chlorophenyl)-3-(oxan-4-yl)propanoyl]amino]-6-fluorophenyl]ethyl]-4-(benzenesulfonyl)-5-methylpiperazine-1-carboxylate (CID 121377944) is tert-butyl (3S,5S)-3-[2-[2-[[(2S,3R)-2-amino-3-(4-chlorophenyl)-3-(oxan-4-yl)propanoyl]amino]-6-fluorophenyl]ethyl]-4-(benzenesulfonyl)-5-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,5S)-3-[2-[2-[[(2S,3R)-2-amino-3-(4-chlorophenyl)-3-(oxan-4-yl)propanoyl]amino]-6-fluorophenyl]ethyl]-4-(benzenesulfonyl)-5-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,5S)-3-[2-[2-[[(2S,3R)-2-amino-3-(4-chlorophenyl)-3-(oxan-4-yl)propanoyl]amino]-6-fluorophenyl]ethyl]-4-(benzenesulfonyl)-5-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)C[C@H](CCc2c(F)cccc2NC(=O)[C@@H](N)[C@@H](c2ccc(Cl)cc2)C2CCOCC2)N1S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl (3S,5S)-3-[2-[2-[[(2S,3R)-2-amino-3-(4-chlorophenyl)-3-(oxan-4-yl)propanoyl]amino]-6-fluorophenyl]ethyl]-4-(benzenesulfonyl)-5-methylpiperazine-1-carboxylate?
The InChIKey is LWSKYZRNRVOKAV-QBEVNCJISA-N. The full InChI is InChI=1S/C38H48ClFN4O6S/c1-25-23-43(37(46)50-38(2,3)4)24-29(44(25)51(47,48)30-9-6-5-7-10-30)17-18-31-32(40)11-8-12-33(31)42-36(45)35(41)34(27-19-21-49-22-20-27)26-13-15-28(39)16-14-26/h5-16,25,27,29,34-35H,17-24,41H2,1-4H3,(H,42,45)/t25-,29-,34-,35-/m0/s1.
What are the key properties of tert-butyl (3S,5S)-3-[2-[2-[[(2S,3R)-2-amino-3-(4-chlorophenyl)-3-(oxan-4-yl)propanoyl]amino]-6-fluorophenyl]ethyl]-4-(benzenesulfonyl)-5-methylpiperazine-1-carboxylate?
tert-butyl (3S,5S)-3-[2-[2-[[(2S,3R)-2-amino-3-(4-chlorophenyl)-3-(oxan-4-yl)propanoyl]amino]-6-fluorophenyl]ethyl]-4-(benzenesulfonyl)-5-methylpiperazine-1-carboxylate has a molecular weight of 743.34 g/mol, XLogP of 6.59, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5S)-3-[2-[2-[[(2S,3R)-2-amino-3-(4-chlorophenyl)-3-(oxan-4-yl)propanoyl]amino]-6-fluorophenyl]ethyl]-4-(benzenesulfonyl)-5-methylpiperazine-1-carboxylate is sourced from PubChem (CID 121377944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).