propan-2-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate

C28H33ClN6O4S — CID 10393505

IUPACpropan-2-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
SMILESCC(C)OC(=O)N1CCN([C@H]2c3ccc(Cl)cc3C(C(NS(C)(=O)=O)c3cncn3C)=Cc3cccnc32)CC1
InChIInChI=1S/C28H33ClN6O4S/c1-18(2)39-28(36)35-12-10-34(11-13-35)27-21-8-7-20(29)15-22(21)23(14-19-6-5-9-31-25(19)27)26(32-40(4,37)38)24-16-30-17-33(24)3/h5-9,14-18,26-27,32H,10-13H2,1-4H3/t26?,27-/m0/s1
InChIKeyMAMVWWLRIATVDY-GEVKEYJPSA-N
MW585.13 g/mol
LogP3.87
Rot. Bonds6

About propan-2-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate

propan-2-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate (PubChem CID 10393505) has the molecular formula C28H33ClN6O4S and a molecular weight of 585.13 g/mol. Its IUPAC name is propan-2-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
PubChem CID10393505
Molecular FormulaC28H33ClN6O4S
Molecular Weight585.13 g/mol
Exact Mass584.20
IUPAC Namepropan-2-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
SMILESCC(C)OC(=O)N1CCN([C@H]2c3ccc(Cl)cc3C(C(NS(C)(=O)=O)c3cncn3C)=Cc3cccnc32)CC1
InChIInChI=1S/C28H33ClN6O4S/c1-18(2)39-28(36)35-12-10-34(11-13-35)27-21-8-7-20(29)15-22(21)23(14-19-6-5-9-31-25(19)27)26(32-40(4,37)38)24-16-30-17-33(24)3/h5-9,14-18,26-27,32H,10-13H2,1-4H3/t26?,27-/m0/s1
InChIKeyMAMVWWLRIATVDY-GEVKEYJPSA-N
XLogP3.87
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.13
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze propan-2-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate (CID 10393505) is propan-2-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate is CC(C)OC(=O)N1CCN([C@H]2c3ccc(Cl)cc3C(C(NS(C)(=O)=O)c3cncn3C)=Cc3cccnc32)CC1.
What is the InChIKey of propan-2-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?
The InChIKey is MAMVWWLRIATVDY-GEVKEYJPSA-N. The full InChI is InChI=1S/C28H33ClN6O4S/c1-18(2)39-28(36)35-12-10-34(11-13-35)27-21-8-7-20(29)15-22(21)23(14-19-6-5-9-31-25(19)27)26(32-40(4,37)38)24-16-30-17-33(24)3/h5-9,14-18,26-27,32H,10-13H2,1-4H3/t26?,27-/m0/s1.
What are the key properties of propan-2-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?
propan-2-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate has a molecular weight of 585.13 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 10393505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).