tert-butyl 2-[[(6S)-6-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazin-3-yl]amino]acetate

C24H31ClN6O4 — CID 71568137

IUPACtert-butyl 2-[[(6S)-6-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazin-3-yl]amino]acetate
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CC(C)(C)c3c(Cl)nc(NCC(=O)OC(C)(C)C)c(=O)n32)cc1
InChIInChI=1S/C24H31ClN6O4/c1-23(2,3)35-16(32)12-28-20-22(34)31-15(10-24(4,5)17(31)18(25)30-20)21(33)29-11-13-6-8-14(9-7-13)19(26)27/h6-9,15H,10-12H2,1-5H3,(H3,26,27)(H,28,30)(H,29,33)/t15-/m0/s1
InChIKeyHCONWOFFAXZHQA-HNNXBMFYSA-N
MW503.00 g/mol
LogP2.47
Rot. Bonds7

About tert-butyl 2-[[(6S)-6-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazin-3-yl]amino]acetate

tert-butyl 2-[[(6S)-6-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazin-3-yl]amino]acetate (PubChem CID 71568137) has the molecular formula C24H31ClN6O4 and a molecular weight of 503.00 g/mol. Its IUPAC name is tert-butyl 2-[[(6S)-6-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazin-3-yl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(6S)-6-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazin-3-yl]amino]acetate
PubChem CID71568137
Molecular FormulaC24H31ClN6O4
Molecular Weight503.00 g/mol
Exact Mass502.21
IUPAC Nametert-butyl 2-[[(6S)-6-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazin-3-yl]amino]acetate
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CC(C)(C)c3c(Cl)nc(NCC(=O)OC(C)(C)C)c(=O)n32)cc1
InChIInChI=1S/C24H31ClN6O4/c1-23(2,3)35-16(32)12-28-20-22(34)31-15(10-24(4,5)17(31)18(25)30-20)21(33)29-11-13-6-8-14(9-7-13)19(26)27/h6-9,15H,10-12H2,1-5H3,(H3,26,27)(H,28,30)(H,29,33)/t15-/m0/s1
InChIKeyHCONWOFFAXZHQA-HNNXBMFYSA-N
XLogP2.47
TPSA152.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.00
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(6S)-6-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazin-3-yl]amino]acetate?
The IUPAC name of tert-butyl 2-[[(6S)-6-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazin-3-yl]amino]acetate (CID 71568137) is tert-butyl 2-[[(6S)-6-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazin-3-yl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[(6S)-6-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazin-3-yl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[(6S)-6-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazin-3-yl]amino]acetate is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CC(C)(C)c3c(Cl)nc(NCC(=O)OC(C)(C)C)c(=O)n32)cc1.
What is the InChIKey of tert-butyl 2-[[(6S)-6-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazin-3-yl]amino]acetate?
The InChIKey is HCONWOFFAXZHQA-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H31ClN6O4/c1-23(2,3)35-16(32)12-28-20-22(34)31-15(10-24(4,5)17(31)18(25)30-20)21(33)29-11-13-6-8-14(9-7-13)19(26)27/h6-9,15H,10-12H2,1-5H3,(H3,26,27)(H,28,30)(H,29,33)/t15-/m0/s1.
What are the key properties of tert-butyl 2-[[(6S)-6-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazin-3-yl]amino]acetate?
tert-butyl 2-[[(6S)-6-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazin-3-yl]amino]acetate has a molecular weight of 503.00 g/mol, XLogP of 2.47, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(6S)-6-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-chloro-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazin-3-yl]amino]acetate is sourced from PubChem (CID 71568137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).