[(1R,2S)-1-(4-chlorophenyl)-1-(2,2-dimethyloxan-4-yl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-3-oxopropan-2-yl]carbamic acid

C31H47ClN4O6S — CID 126664484

IUPAC[(1R,2S)-1-(4-chlorophenyl)-1-(2,2-dimethyloxan-4-yl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-3-oxopropan-2-yl]carbamic acid
SMILESCC1(C)CC([C@H](c2ccc(Cl)cc2)[C@H](NC(=O)O)C(=O)N[C@H]2CCC[C@@H]2CC[C@H]2CN[C@@H]3CCCS(=O)(=O)N2C3)CCO1
InChIInChI=1S/C31H47ClN4O6S/c1-31(2)17-22(14-15-42-31)27(21-8-11-23(32)12-9-21)28(35-30(38)39)29(37)34-26-7-3-5-20(26)10-13-25-18-33-24-6-4-16-43(40,41)36(25)19-24/h8-9,11-12,20,22,24-28,33,35H,3-7,10,13-19H2,1-2H3,(H,34,37)(H,38,39)/t20-,22?,24-,25+,26+,27+,28+/m1/s1
InChIKeyBBNONHWQGXMURO-JGQPWDNRSA-N
MW639.26 g/mol
LogP4.10
Rot. Bonds9

About [(1R,2S)-1-(4-chlorophenyl)-1-(2,2-dimethyloxan-4-yl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-3-oxopropan-2-yl]carbamic acid

[(1R,2S)-1-(4-chlorophenyl)-1-(2,2-dimethyloxan-4-yl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-3-oxopropan-2-yl]carbamic acid (PubChem CID 126664484) has the molecular formula C31H47ClN4O6S and a molecular weight of 639.26 g/mol. Its IUPAC name is [(1R,2S)-1-(4-chlorophenyl)-1-(2,2-dimethyloxan-4-yl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-3-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(1R,2S)-1-(4-chlorophenyl)-1-(2,2-dimethyloxan-4-yl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-3-oxopropan-2-yl]carbamic acid
PubChem CID126664484
Molecular FormulaC31H47ClN4O6S
Molecular Weight639.26 g/mol
Exact Mass638.29
IUPAC Name[(1R,2S)-1-(4-chlorophenyl)-1-(2,2-dimethyloxan-4-yl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-3-oxopropan-2-yl]carbamic acid
SMILESCC1(C)CC([C@H](c2ccc(Cl)cc2)[C@H](NC(=O)O)C(=O)N[C@H]2CCC[C@@H]2CC[C@H]2CN[C@@H]3CCCS(=O)(=O)N2C3)CCO1
InChIInChI=1S/C31H47ClN4O6S/c1-31(2)17-22(14-15-42-31)27(21-8-11-23(32)12-9-21)28(35-30(38)39)29(37)34-26-7-3-5-20(26)10-13-25-18-33-24-6-4-16-43(40,41)36(25)19-24/h8-9,11-12,20,22,24-28,33,35H,3-7,10,13-19H2,1-2H3,(H,34,37)(H,38,39)/t20-,22?,24-,25+,26+,27+,28+/m1/s1
InChIKeyBBNONHWQGXMURO-JGQPWDNRSA-N
XLogP4.10
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.26
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [(1R,2S)-1-(4-chlorophenyl)-1-(2,2-dimethyloxan-4-yl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-3-oxopropan-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-(4-chlorophenyl)-1-(2,2-dimethyloxan-4-yl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-3-oxopropan-2-yl]carbamic acid?
The IUPAC name of [(1R,2S)-1-(4-chlorophenyl)-1-(2,2-dimethyloxan-4-yl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-3-oxopropan-2-yl]carbamic acid (CID 126664484) is [(1R,2S)-1-(4-chlorophenyl)-1-(2,2-dimethyloxan-4-yl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-3-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [(1R,2S)-1-(4-chlorophenyl)-1-(2,2-dimethyloxan-4-yl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-3-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [(1R,2S)-1-(4-chlorophenyl)-1-(2,2-dimethyloxan-4-yl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-3-oxopropan-2-yl]carbamic acid is CC1(C)CC([C@H](c2ccc(Cl)cc2)[C@H](NC(=O)O)C(=O)N[C@H]2CCC[C@@H]2CC[C@H]2CN[C@@H]3CCCS(=O)(=O)N2C3)CCO1.
What is the InChIKey of [(1R,2S)-1-(4-chlorophenyl)-1-(2,2-dimethyloxan-4-yl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-3-oxopropan-2-yl]carbamic acid?
The InChIKey is BBNONHWQGXMURO-JGQPWDNRSA-N. The full InChI is InChI=1S/C31H47ClN4O6S/c1-31(2)17-22(14-15-42-31)27(21-8-11-23(32)12-9-21)28(35-30(38)39)29(37)34-26-7-3-5-20(26)10-13-25-18-33-24-6-4-16-43(40,41)36(25)19-24/h8-9,11-12,20,22,24-28,33,35H,3-7,10,13-19H2,1-2H3,(H,34,37)(H,38,39)/t20-,22?,24-,25+,26+,27+,28+/m1/s1.
What are the key properties of [(1R,2S)-1-(4-chlorophenyl)-1-(2,2-dimethyloxan-4-yl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-3-oxopropan-2-yl]carbamic acid?
[(1R,2S)-1-(4-chlorophenyl)-1-(2,2-dimethyloxan-4-yl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-3-oxopropan-2-yl]carbamic acid has a molecular weight of 639.26 g/mol, XLogP of 4.10, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-(4-chlorophenyl)-1-(2,2-dimethyloxan-4-yl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-3-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 126664484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).