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

C30H45ClN4O6S — CID 138540980

IUPAC[(1R,2S)-1-(4-chlorophenyl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-1-(oxan-4-yl)-3-oxopropan-2-yl]-methylcarbamic acid
SMILESCN(C(=O)O)[C@H](C(=O)N[C@H]1CCC[C@@H]1CC[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2)[C@@H](c1ccc(Cl)cc1)C1CCOCC1
InChIInChI=1S/C30H45ClN4O6S/c1-34(30(37)38)28(27(22-13-15-41-16-14-22)21-7-10-23(31)11-8-21)29(36)33-26-6-2-4-20(26)9-12-25-18-32-24-5-3-17-42(39,40)35(25)19-24/h7-8,10-11,20,22,24-28,32H,2-6,9,12-19H2,1H3,(H,33,36)(H,37,38)/t20-,24-,25+,26+,27+,28+/m1/s1
InChIKeyYGEVLWSTHYRKER-ZHYCXJJTSA-N
MW625.23 g/mol
LogP3.66
Rot. Bonds9

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

[(1R,2S)-1-(4-chlorophenyl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-1-(oxan-4-yl)-3-oxopropan-2-yl]-methylcarbamic acid (PubChem CID 138540980) has the molecular formula C30H45ClN4O6S and a molecular weight of 625.23 g/mol. Its IUPAC name is [(1R,2S)-1-(4-chlorophenyl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-1-(oxan-4-yl)-3-oxopropan-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(1R,2S)-1-(4-chlorophenyl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-1-(oxan-4-yl)-3-oxopropan-2-yl]-methylcarbamic acid
PubChem CID138540980
Molecular FormulaC30H45ClN4O6S
Molecular Weight625.23 g/mol
Exact Mass624.27
IUPAC Name[(1R,2S)-1-(4-chlorophenyl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-1-(oxan-4-yl)-3-oxopropan-2-yl]-methylcarbamic acid
SMILESCN(C(=O)O)[C@H](C(=O)N[C@H]1CCC[C@@H]1CC[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2)[C@@H](c1ccc(Cl)cc1)C1CCOCC1
InChIInChI=1S/C30H45ClN4O6S/c1-34(30(37)38)28(27(22-13-15-41-16-14-22)21-7-10-23(31)11-8-21)29(36)33-26-6-2-4-20(26)9-12-25-18-32-24-5-3-17-42(39,40)35(25)19-24/h7-8,10-11,20,22,24-28,32H,2-6,9,12-19H2,1H3,(H,33,36)(H,37,38)/t20-,24-,25+,26+,27+,28+/m1/s1
InChIKeyYGEVLWSTHYRKER-ZHYCXJJTSA-N
XLogP3.66
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.23
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-(4-chlorophenyl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-1-(oxan-4-yl)-3-oxopropan-2-yl]-methylcarbamic acid?
The IUPAC name of [(1R,2S)-1-(4-chlorophenyl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-1-(oxan-4-yl)-3-oxopropan-2-yl]-methylcarbamic acid (CID 138540980) is [(1R,2S)-1-(4-chlorophenyl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-1-(oxan-4-yl)-3-oxopropan-2-yl]-methylcarbamic acid.
What is the SMILES notation for [(1R,2S)-1-(4-chlorophenyl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-1-(oxan-4-yl)-3-oxopropan-2-yl]-methylcarbamic acid?
The canonical SMILES for [(1R,2S)-1-(4-chlorophenyl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-1-(oxan-4-yl)-3-oxopropan-2-yl]-methylcarbamic acid is CN(C(=O)O)[C@H](C(=O)N[C@H]1CCC[C@@H]1CC[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2)[C@@H](c1ccc(Cl)cc1)C1CCOCC1.
What is the InChIKey of [(1R,2S)-1-(4-chlorophenyl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-1-(oxan-4-yl)-3-oxopropan-2-yl]-methylcarbamic acid?
The InChIKey is YGEVLWSTHYRKER-ZHYCXJJTSA-N. The full InChI is InChI=1S/C30H45ClN4O6S/c1-34(30(37)38)28(27(22-13-15-41-16-14-22)21-7-10-23(31)11-8-21)29(36)33-26-6-2-4-20(26)9-12-25-18-32-24-5-3-17-42(39,40)35(25)19-24/h7-8,10-11,20,22,24-28,32H,2-6,9,12-19H2,1H3,(H,33,36)(H,37,38)/t20-,24-,25+,26+,27+,28+/m1/s1.
What are the key properties of [(1R,2S)-1-(4-chlorophenyl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-1-(oxan-4-yl)-3-oxopropan-2-yl]-methylcarbamic acid?
[(1R,2S)-1-(4-chlorophenyl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-1-(oxan-4-yl)-3-oxopropan-2-yl]-methylcarbamic acid has a molecular weight of 625.23 g/mol, XLogP of 3.66, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-(4-chlorophenyl)-3-[[(1S,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclopentyl]amino]-1-(oxan-4-yl)-3-oxopropan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 138540980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).