propan-2-yl 9-[2-[2-[[2-amino-3-(4-chlorophenyl)-3-(4-ethoxycyclohexyl)propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate

C36H50ClFN4O6S — CID 123457884

IUPACpropan-2-yl 9-[2-[2-[[2-amino-3-(4-chlorophenyl)-3-(4-ethoxycyclohexyl)propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate
SMILESCCOC1CCC(C(c2ccc(Cl)cc2)C(N)C(=O)Nc2cccc(F)c2CCC2CN(C(=O)OC(C)C)C3CCCS(=O)(=O)N2C3)CC1
InChIInChI=1S/C36H50ClFN4O6S/c1-4-47-29-17-12-25(13-18-29)33(24-10-14-26(37)15-11-24)34(39)35(43)40-32-9-5-8-31(38)30(32)19-16-28-21-41(36(44)48-23(2)3)27-7-6-20-49(45,46)42(28)22-27/h5,8-11,14-15,23,25,27-29,33-34H,4,6-7,12-13,16-22,39H2,1-3H3,(H,40,43)
InChIKeyXYVGUZPDPWVOCC-UHFFFAOYSA-N
MW721.34 g/mol
LogP6.08
Rot. Bonds11

About propan-2-yl 9-[2-[2-[[2-amino-3-(4-chlorophenyl)-3-(4-ethoxycyclohexyl)propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate

propan-2-yl 9-[2-[2-[[2-amino-3-(4-chlorophenyl)-3-(4-ethoxycyclohexyl)propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate (PubChem CID 123457884) has the molecular formula C36H50ClFN4O6S and a molecular weight of 721.34 g/mol. Its IUPAC name is propan-2-yl 9-[2-[2-[[2-amino-3-(4-chlorophenyl)-3-(4-ethoxycyclohexyl)propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 9-[2-[2-[[2-amino-3-(4-chlorophenyl)-3-(4-ethoxycyclohexyl)propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate
PubChem CID123457884
Molecular FormulaC36H50ClFN4O6S
Molecular Weight721.34 g/mol
Exact Mass720.31
IUPAC Namepropan-2-yl 9-[2-[2-[[2-amino-3-(4-chlorophenyl)-3-(4-ethoxycyclohexyl)propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate
SMILESCCOC1CCC(C(c2ccc(Cl)cc2)C(N)C(=O)Nc2cccc(F)c2CCC2CN(C(=O)OC(C)C)C3CCCS(=O)(=O)N2C3)CC1
InChIInChI=1S/C36H50ClFN4O6S/c1-4-47-29-17-12-25(13-18-29)33(24-10-14-26(37)15-11-24)34(39)35(43)40-32-9-5-8-31(38)30(32)19-16-28-21-41(36(44)48-23(2)3)27-7-6-20-49(45,46)42(28)22-27/h5,8-11,14-15,23,25,27-29,33-34H,4,6-7,12-13,16-22,39H2,1-3H3,(H,40,43)
InChIKeyXYVGUZPDPWVOCC-UHFFFAOYSA-N
XLogP6.08
TPSA131.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.34
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 9-[2-[2-[[2-amino-3-(4-chlorophenyl)-3-(4-ethoxycyclohexyl)propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate with MolForge

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Related Compounds

(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
9-[2-[2-[[(2S,3R)-2-amino-3-(4-chlorophenyl)-3-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylic acid
CID 126664701
2-amino-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-(4-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)propanamide
CID 138541309
(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
tert-butyl (6R,9S)-9-[2-[2-[[(2S,3R)-2-azido-3-(4-chlorophenyl)-3-[(4S)-2,2-dimethyloxan-4-yl]propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate
CID 118374485
tert-butyl (6R,9S)-9-[2-[2-[[(2S,3R)-2-azido-3-(4-chlorophenyl)-3-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate
CID 118373756
tert-butyl (6R,9S)-9-[2-[2-[[(2S,3R)-3-(4-chlorophenyl)-2-(methoxycarbonylamino)-3-[(2R,4S)-2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate
CID 118373763
2-amino-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3,4-difluorophenyl]-3-(4-fluorophenyl)-3-(4-methoxycyclohexyl)propanamide
CID 123280529
2-amino-3-(4-chlorophenyl)-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(6-methoxy-3-pyridinyl)propanamide
CID 138540873
(2S,3S)-2-amino-3-(4-chlorophenyl)-N-[2-[2-(2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl)ethyl]-3-fluorophenyl]-3-(6-methoxy-3-pyridinyl)propanamide
CID 126681084
2-amino-3-(4-chlorophenyl)-N-[4-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(oxan-4-yl)propanamide
CID 138541259
(2S,3R)-2-amino-N-[2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluorophenyl]-3-[(2S,4S)-2-ethyloxan-4-yl]-3-(4-fluorophenyl)propanamide
CID 118373802

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 9-[2-[2-[[2-amino-3-(4-chlorophenyl)-3-(4-ethoxycyclohexyl)propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate?
The IUPAC name of propan-2-yl 9-[2-[2-[[2-amino-3-(4-chlorophenyl)-3-(4-ethoxycyclohexyl)propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate (CID 123457884) is propan-2-yl 9-[2-[2-[[2-amino-3-(4-chlorophenyl)-3-(4-ethoxycyclohexyl)propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate.
What is the SMILES notation for propan-2-yl 9-[2-[2-[[2-amino-3-(4-chlorophenyl)-3-(4-ethoxycyclohexyl)propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate?
The canonical SMILES for propan-2-yl 9-[2-[2-[[2-amino-3-(4-chlorophenyl)-3-(4-ethoxycyclohexyl)propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate is CCOC1CCC(C(c2ccc(Cl)cc2)C(N)C(=O)Nc2cccc(F)c2CCC2CN(C(=O)OC(C)C)C3CCCS(=O)(=O)N2C3)CC1.
What is the InChIKey of propan-2-yl 9-[2-[2-[[2-amino-3-(4-chlorophenyl)-3-(4-ethoxycyclohexyl)propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate?
The InChIKey is XYVGUZPDPWVOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50ClFN4O6S/c1-4-47-29-17-12-25(13-18-29)33(24-10-14-26(37)15-11-24)34(39)35(43)40-32-9-5-8-31(38)30(32)19-16-28-21-41(36(44)48-23(2)3)27-7-6-20-49(45,46)42(28)22-27/h5,8-11,14-15,23,25,27-29,33-34H,4,6-7,12-13,16-22,39H2,1-3H3,(H,40,43).
What are the key properties of propan-2-yl 9-[2-[2-[[2-amino-3-(4-chlorophenyl)-3-(4-ethoxycyclohexyl)propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate?
propan-2-yl 9-[2-[2-[[2-amino-3-(4-chlorophenyl)-3-(4-ethoxycyclohexyl)propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate has a molecular weight of 721.34 g/mol, XLogP of 6.08, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 9-[2-[2-[[2-amino-3-(4-chlorophenyl)-3-(4-ethoxycyclohexyl)propanoyl]amino]-6-fluorophenyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate is sourced from PubChem (CID 123457884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).