(2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[3-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]propyl]-3-fluorophenyl]-3-(4-hydroxycyclohexyl)propanamide

C31H42ClFN4O4S — CID 138547011

IUPAC(2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[3-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]propyl]-3-fluorophenyl]-3-(4-hydroxycyclohexyl)propanamide
SMILESN[C@H](C(=O)Nc1cccc(F)c1CCC[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2)[C@@H](c1ccc(Cl)cc1)C1CCC(O)CC1
InChIInChI=1S/C31H42ClFN4O4S/c32-22-13-9-20(10-14-22)29(21-11-15-25(38)16-12-21)30(34)31(39)36-28-8-2-7-27(33)26(28)6-1-5-24-18-35-23-4-3-17-42(40,41)37(24)19-23/h2,7-10,13-14,21,23-25,29-30,35,38H,1,3-6,11-12,15-19,34H2,(H,36,39)/t21?,23-,24+,25?,29+,30+/m1/s1
InChIKeyQMKHZFIDSDZGLM-JHFAGAGLSA-N
MW621.22 g/mol
LogP4.17
Rot. Bonds9

About (2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[3-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]propyl]-3-fluorophenyl]-3-(4-hydroxycyclohexyl)propanamide

(2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[3-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]propyl]-3-fluorophenyl]-3-(4-hydroxycyclohexyl)propanamide (PubChem CID 138547011) has the molecular formula C31H42ClFN4O4S and a molecular weight of 621.22 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[3-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]propyl]-3-fluorophenyl]-3-(4-hydroxycyclohexyl)propanamide.

Molecular Properties

Compound Name(2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[3-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]propyl]-3-fluorophenyl]-3-(4-hydroxycyclohexyl)propanamide
PubChem CID138547011
Molecular FormulaC31H42ClFN4O4S
Molecular Weight621.22 g/mol
Exact Mass620.26
IUPAC Name(2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[3-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]propyl]-3-fluorophenyl]-3-(4-hydroxycyclohexyl)propanamide
SMILESN[C@H](C(=O)Nc1cccc(F)c1CCC[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2)[C@@H](c1ccc(Cl)cc1)C1CCC(O)CC1
InChIInChI=1S/C31H42ClFN4O4S/c32-22-13-9-20(10-14-22)29(21-11-15-25(38)16-12-21)30(34)31(39)36-28-8-2-7-27(33)26(28)6-1-5-24-18-35-23-4-3-17-42(40,41)37(24)19-23/h2,7-10,13-14,21,23-25,29-30,35,38H,1,3-6,11-12,15-19,34H2,(H,36,39)/t21?,23-,24+,25?,29+,30+/m1/s1
InChIKeyQMKHZFIDSDZGLM-JHFAGAGLSA-N
XLogP4.17
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.22
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[3-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]propyl]-3-fluorophenyl]-3-(4-hydroxycyclohexyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[3-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]propyl]-3-fluorophenyl]-3-(4-hydroxycyclohexyl)propanamide?
The IUPAC name of (2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[3-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]propyl]-3-fluorophenyl]-3-(4-hydroxycyclohexyl)propanamide (CID 138547011) is (2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[3-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]propyl]-3-fluorophenyl]-3-(4-hydroxycyclohexyl)propanamide.
What is the SMILES notation for (2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[3-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]propyl]-3-fluorophenyl]-3-(4-hydroxycyclohexyl)propanamide?
The canonical SMILES for (2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[3-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]propyl]-3-fluorophenyl]-3-(4-hydroxycyclohexyl)propanamide is N[C@H](C(=O)Nc1cccc(F)c1CCC[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2)[C@@H](c1ccc(Cl)cc1)C1CCC(O)CC1.
What is the InChIKey of (2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[3-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]propyl]-3-fluorophenyl]-3-(4-hydroxycyclohexyl)propanamide?
The InChIKey is QMKHZFIDSDZGLM-JHFAGAGLSA-N. The full InChI is InChI=1S/C31H42ClFN4O4S/c32-22-13-9-20(10-14-22)29(21-11-15-25(38)16-12-21)30(34)31(39)36-28-8-2-7-27(33)26(28)6-1-5-24-18-35-23-4-3-17-42(40,41)37(24)19-23/h2,7-10,13-14,21,23-25,29-30,35,38H,1,3-6,11-12,15-19,34H2,(H,36,39)/t21?,23-,24+,25?,29+,30+/m1/s1.
What are the key properties of (2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[3-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]propyl]-3-fluorophenyl]-3-(4-hydroxycyclohexyl)propanamide?
(2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[3-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]propyl]-3-fluorophenyl]-3-(4-hydroxycyclohexyl)propanamide has a molecular weight of 621.22 g/mol, XLogP of 4.17, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[3-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]propyl]-3-fluorophenyl]-3-(4-hydroxycyclohexyl)propanamide is sourced from PubChem (CID 138547011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).