methyl N-[(2S,3S)-1-[[4-[3-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]propyl]-5-fluoro-3-pyridinyl]amino]-3-(4-chlorophenyl)-3-(3-fluorophenyl)-1-oxopropan-2-yl]carbamate

C35H36ClF2N5O5S — CID 154927751

IUPACmethyl N-[(2S,3S)-1-[[4-[3-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]propyl]-5-fluoro-3-pyridinyl]amino]-3-(4-chlorophenyl)-3-(3-fluorophenyl)-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1cncc(F)c1CCC[C@H]1CNCCN1S(=O)(=O)c1ccccc1)C(c1ccc(Cl)cc1)c1cccc(F)c1
InChIInChI=1S/C35H36ClF2N5O5S/c1-48-35(45)42-33(32(23-13-15-25(36)16-14-23)24-7-5-8-26(37)19-24)34(44)41-31-22-40-21-30(38)29(31)12-6-9-27-20-39-17-18-43(27)49(46,47)28-10-3-2-4-11-28/h2-5,7-8,10-11,13-16,19,21-22,27,32-33,39H,6,9,12,17-18,20H2,1H3,(H,41,44)(H,42,45)/t27-,32?,33-/m0/s1
InChIKeyHGTBJSHCCPWNSW-KILFXTHPSA-N
MW712.22 g/mol
LogP5.49
Rot. Bonds12

About methyl N-[(2S,3S)-1-[[4-[3-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]propyl]-5-fluoro-3-pyridinyl]amino]-3-(4-chlorophenyl)-3-(3-fluorophenyl)-1-oxopropan-2-yl]carbamate

methyl N-[(2S,3S)-1-[[4-[3-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]propyl]-5-fluoro-3-pyridinyl]amino]-3-(4-chlorophenyl)-3-(3-fluorophenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 154927751) has the molecular formula C35H36ClF2N5O5S and a molecular weight of 712.22 g/mol. Its IUPAC name is methyl N-[(2S,3S)-1-[[4-[3-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]propyl]-5-fluoro-3-pyridinyl]amino]-3-(4-chlorophenyl)-3-(3-fluorophenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S,3S)-1-[[4-[3-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]propyl]-5-fluoro-3-pyridinyl]amino]-3-(4-chlorophenyl)-3-(3-fluorophenyl)-1-oxopropan-2-yl]carbamate
PubChem CID154927751
Molecular FormulaC35H36ClF2N5O5S
Molecular Weight712.22 g/mol
Exact Mass711.21
IUPAC Namemethyl N-[(2S,3S)-1-[[4-[3-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]propyl]-5-fluoro-3-pyridinyl]amino]-3-(4-chlorophenyl)-3-(3-fluorophenyl)-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1cncc(F)c1CCC[C@H]1CNCCN1S(=O)(=O)c1ccccc1)C(c1ccc(Cl)cc1)c1cccc(F)c1
InChIInChI=1S/C35H36ClF2N5O5S/c1-48-35(45)42-33(32(23-13-15-25(36)16-14-23)24-7-5-8-26(37)19-24)34(44)41-31-22-40-21-30(38)29(31)12-6-9-27-20-39-17-18-43(27)49(46,47)28-10-3-2-4-11-28/h2-5,7-8,10-11,13-16,19,21-22,27,32-33,39H,6,9,12,17-18,20H2,1H3,(H,41,44)(H,42,45)/t27-,32?,33-/m0/s1
InChIKeyHGTBJSHCCPWNSW-KILFXTHPSA-N
XLogP5.49
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.22
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl N-[(2S,3S)-1-[[4-[3-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]propyl]-5-fluoro-3-pyridinyl]amino]-3-(4-chlorophenyl)-3-(3-fluorophenyl)-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3S)-1-[[4-[3-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]propyl]-5-fluoro-3-pyridinyl]amino]-3-(4-chlorophenyl)-3-(3-fluorophenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S,3S)-1-[[4-[3-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]propyl]-5-fluoro-3-pyridinyl]amino]-3-(4-chlorophenyl)-3-(3-fluorophenyl)-1-oxopropan-2-yl]carbamate (CID 154927751) is methyl N-[(2S,3S)-1-[[4-[3-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]propyl]-5-fluoro-3-pyridinyl]amino]-3-(4-chlorophenyl)-3-(3-fluorophenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S,3S)-1-[[4-[3-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]propyl]-5-fluoro-3-pyridinyl]amino]-3-(4-chlorophenyl)-3-(3-fluorophenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S,3S)-1-[[4-[3-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]propyl]-5-fluoro-3-pyridinyl]amino]-3-(4-chlorophenyl)-3-(3-fluorophenyl)-1-oxopropan-2-yl]carbamate is COC(=O)N[C@H](C(=O)Nc1cncc(F)c1CCC[C@H]1CNCCN1S(=O)(=O)c1ccccc1)C(c1ccc(Cl)cc1)c1cccc(F)c1.
What is the InChIKey of methyl N-[(2S,3S)-1-[[4-[3-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]propyl]-5-fluoro-3-pyridinyl]amino]-3-(4-chlorophenyl)-3-(3-fluorophenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is HGTBJSHCCPWNSW-KILFXTHPSA-N. The full InChI is InChI=1S/C35H36ClF2N5O5S/c1-48-35(45)42-33(32(23-13-15-25(36)16-14-23)24-7-5-8-26(37)19-24)34(44)41-31-22-40-21-30(38)29(31)12-6-9-27-20-39-17-18-43(27)49(46,47)28-10-3-2-4-11-28/h2-5,7-8,10-11,13-16,19,21-22,27,32-33,39H,6,9,12,17-18,20H2,1H3,(H,41,44)(H,42,45)/t27-,32?,33-/m0/s1.
What are the key properties of methyl N-[(2S,3S)-1-[[4-[3-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]propyl]-5-fluoro-3-pyridinyl]amino]-3-(4-chlorophenyl)-3-(3-fluorophenyl)-1-oxopropan-2-yl]carbamate?
methyl N-[(2S,3S)-1-[[4-[3-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]propyl]-5-fluoro-3-pyridinyl]amino]-3-(4-chlorophenyl)-3-(3-fluorophenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 712.22 g/mol, XLogP of 5.49, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S,3S)-1-[[4-[3-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]propyl]-5-fluoro-3-pyridinyl]amino]-3-(4-chlorophenyl)-3-(3-fluorophenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 154927751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).