(2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-(4-ethoxycyclohexyl)propanamide

C32H46ClFN4O4S — CID 126664395

IUPAC(2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-(4-ethoxycyclohexyl)propanamide
SMILESCCOC1CCC([C@H](c2ccc(Cl)cc2)[C@H](N)C(=O)Nc2cccc(F)c2CC[C@H]2CN[C@@H]3CCCS(O)(O)N2C3)CC1
InChIInChI=1S/C32H46ClFN4O4S/c1-2-42-26-15-10-22(11-16-26)30(21-8-12-23(33)13-9-21)31(35)32(39)37-29-7-3-6-28(34)27(29)17-14-25-19-36-24-5-4-18-43(40,41)38(25)20-24/h3,6-9,12-13,22,24-26,30-31,36,40-41H,2,4-5,10-11,14-20,35H2,1H3,(H,37,39)/t22?,24-,25+,26?,30+,31+/m1/s1
InChIKeyLNJNHIBJTYDEPI-BWUMXWSYSA-N
MW637.26 g/mol
LogP6.16
Rot. Bonds10

About (2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-(4-ethoxycyclohexyl)propanamide

(2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-(4-ethoxycyclohexyl)propanamide (PubChem CID 126664395) has the molecular formula C32H46ClFN4O4S and a molecular weight of 637.26 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-(4-ethoxycyclohexyl)propanamide.

Molecular Properties

Compound Name(2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-(4-ethoxycyclohexyl)propanamide
PubChem CID126664395
Molecular FormulaC32H46ClFN4O4S
Molecular Weight637.26 g/mol
Exact Mass636.29
IUPAC Name(2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-(4-ethoxycyclohexyl)propanamide
SMILESCCOC1CCC([C@H](c2ccc(Cl)cc2)[C@H](N)C(=O)Nc2cccc(F)c2CC[C@H]2CN[C@@H]3CCCS(O)(O)N2C3)CC1
InChIInChI=1S/C32H46ClFN4O4S/c1-2-42-26-15-10-22(11-16-26)30(21-8-12-23(33)13-9-21)31(35)32(39)37-29-7-3-6-28(34)27(29)17-14-25-19-36-24-5-4-18-43(40,41)38(25)20-24/h3,6-9,12-13,22,24-26,30-31,36,40-41H,2,4-5,10-11,14-20,35H2,1H3,(H,37,39)/t22?,24-,25+,26?,30+,31+/m1/s1
InChIKeyLNJNHIBJTYDEPI-BWUMXWSYSA-N
XLogP6.16
TPSA120.08 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.26
LogP ≤ 56.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-(4-ethoxycyclohexyl)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-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-(4-ethoxycyclohexyl)propanamide?
The IUPAC name of (2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-(4-ethoxycyclohexyl)propanamide (CID 126664395) is (2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-(4-ethoxycyclohexyl)propanamide.
What is the SMILES notation for (2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-(4-ethoxycyclohexyl)propanamide?
The canonical SMILES for (2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-(4-ethoxycyclohexyl)propanamide is CCOC1CCC([C@H](c2ccc(Cl)cc2)[C@H](N)C(=O)Nc2cccc(F)c2CC[C@H]2CN[C@@H]3CCCS(O)(O)N2C3)CC1.
What is the InChIKey of (2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-(4-ethoxycyclohexyl)propanamide?
The InChIKey is LNJNHIBJTYDEPI-BWUMXWSYSA-N. The full InChI is InChI=1S/C32H46ClFN4O4S/c1-2-42-26-15-10-22(11-16-26)30(21-8-12-23(33)13-9-21)31(35)32(39)37-29-7-3-6-28(34)27(29)17-14-25-19-36-24-5-4-18-43(40,41)38(25)20-24/h3,6-9,12-13,22,24-26,30-31,36,40-41H,2,4-5,10-11,14-20,35H2,1H3,(H,37,39)/t22?,24-,25+,26?,30+,31+/m1/s1.
What are the key properties of (2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-(4-ethoxycyclohexyl)propanamide?
(2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-(4-ethoxycyclohexyl)propanamide has a molecular weight of 637.26 g/mol, XLogP of 6.16, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-3-(4-chlorophenyl)-N-[2-[2-[(6R,9S)-2,2-dihydroxy-2λ4-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-(4-ethoxycyclohexyl)propanamide is sourced from PubChem (CID 126664395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).