propan-2-yl 4-[[(2S)-1-[(3,7-dimethylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate

C28H32N5O5S+ — CID 71459690

IUPACpropan-2-yl 4-[[(2S)-1-[(3,7-dimethylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate
SMILESCc1csc2n1cc(CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Nc1ccc(C(=O)OC(C)C)cc1)[n+]2C
InChIInChI=1S/C28H31N5O5S/c1-17(2)38-26(36)20-7-9-21(10-8-20)30-27(37)31-24(13-19-5-11-23(34)12-6-19)25(35)29-14-22-15-33-18(3)16-39-28(33)32(22)4/h5-12,15-17,24H,13-14H2,1-4H3,(H3-,29,30,31,34,35,36,37)/p+1/t24-/m0/s1
InChIKeyKCLCTPSCFVOYGG-DEOSSOPVSA-O
MW550.66 g/mol
LogP3.45
Rot. Bonds9

About propan-2-yl 4-[[(2S)-1-[(3,7-dimethylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate

propan-2-yl 4-[[(2S)-1-[(3,7-dimethylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate (PubChem CID 71459690) has the molecular formula C28H32N5O5S+ and a molecular weight of 550.66 g/mol. Its IUPAC name is propan-2-yl 4-[[(2S)-1-[(3,7-dimethylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[(2S)-1-[(3,7-dimethylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate
PubChem CID71459690
Molecular FormulaC28H32N5O5S+
Molecular Weight550.66 g/mol
Exact Mass550.21
IUPAC Namepropan-2-yl 4-[[(2S)-1-[(3,7-dimethylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate
SMILESCc1csc2n1cc(CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Nc1ccc(C(=O)OC(C)C)cc1)[n+]2C
InChIInChI=1S/C28H31N5O5S/c1-17(2)38-26(36)20-7-9-21(10-8-20)30-27(37)31-24(13-19-5-11-23(34)12-6-19)25(35)29-14-22-15-33-18(3)16-39-28(33)32(22)4/h5-12,15-17,24H,13-14H2,1-4H3,(H3-,29,30,31,34,35,36,37)/p+1/t24-/m0/s1
InChIKeyKCLCTPSCFVOYGG-DEOSSOPVSA-O
XLogP3.45
TPSA125.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.66
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[(2S)-1-[(3,7-dimethylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate?
The IUPAC name of propan-2-yl 4-[[(2S)-1-[(3,7-dimethylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate (CID 71459690) is propan-2-yl 4-[[(2S)-1-[(3,7-dimethylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate.
What is the SMILES notation for propan-2-yl 4-[[(2S)-1-[(3,7-dimethylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate?
The canonical SMILES for propan-2-yl 4-[[(2S)-1-[(3,7-dimethylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate is Cc1csc2n1cc(CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Nc1ccc(C(=O)OC(C)C)cc1)[n+]2C.
What is the InChIKey of propan-2-yl 4-[[(2S)-1-[(3,7-dimethylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate?
The InChIKey is KCLCTPSCFVOYGG-DEOSSOPVSA-O. The full InChI is InChI=1S/C28H31N5O5S/c1-17(2)38-26(36)20-7-9-21(10-8-20)30-27(37)31-24(13-19-5-11-23(34)12-6-19)25(35)29-14-22-15-33-18(3)16-39-28(33)32(22)4/h5-12,15-17,24H,13-14H2,1-4H3,(H3-,29,30,31,34,35,36,37)/p+1/t24-/m0/s1.
What are the key properties of propan-2-yl 4-[[(2S)-1-[(3,7-dimethylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate?
propan-2-yl 4-[[(2S)-1-[(3,7-dimethylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate has a molecular weight of 550.66 g/mol, XLogP of 3.45, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[(2S)-1-[(3,7-dimethylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]benzoate is sourced from PubChem (CID 71459690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).