benzyl N-[(1S)-1-(5-phenyl-1H-pyrrol-2-yl)pentyl]carbamate;tert-butyl N-[(2R)-1-[(8S)-8-butyl-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate;(8S)-8-butyl-2-phenyl-7,8-dihydro-5H-imidazo[1,2-a]pyrazin-6-one;(8S)-8-butyl-2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine;ethyl 2-[5-phenyl-2-[(1S)-1-(phenylmethoxycarbonylamino)pentyl]-1H-imidazol-3-ium-3-yl]acetate;(2S)-2-(phenylmethoxycarbonylamino)hexanoic acid

C138H165N16O14S+ — CID 158677194

IUPACbenzyl N-[(1S)-1-(5-phenyl-1H-pyrrol-2-yl)pentyl]carbamate;tert-butyl N-[(2R)-1-[(8S)-8-butyl-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate;(8S)-8-butyl-2-phenyl-7,8-dihydro-5H-imidazo[1,2-a]pyrazin-6-one;(8S)-8-butyl-2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine;ethyl 2-[5-phenyl-2-[(1S)-1-(phenylmethoxycarbonylamino)pentyl]-1H-imidazol-3-ium-3-yl]acetate;(2S)-2-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCCCC[C@@H]1NC(=O)Cn2cc(-c3ccccc3)nc21.CCCC[C@@H]1NCCn2cc(-c3ccccc3)nc21.CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O.CCCC[C@H](NC(=O)OCc1ccccc1)c1[nH]c(-c2ccccc2)c[n+]1CC(=O)OCC.CCCC[C@H](NC(=O)OCc1ccccc1)c1ccc(-c2ccccc2)[nH]1.CCCC[C@H]1c2nc(-c3ccccc3)cn2CCN1C(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C43H48N4O3S.C26H31N3O4.C23H26N2O2.C16H19N3O.C16H21N3.C14H19NO4/c1-5-6-27-38-39-44-36(32-19-11-7-12-20-32)30-46(39)28-29-47(38)40(48)37(45-41(49)50-42(2,3)4)31-51-43(33-21-13-8-14-22-33,34-23-15-9-16-24-34)35-25-17-10-18-26-35;1-3-5-16-22(28-26(31)33-19-20-12-8-6-9-13-20)25-27-23(21-14-10-7-11-15-21)17-29(25)18-24(30)32-4-2;1-2-3-14-21(25-23(26)27-17-18-10-6-4-7-11-18)22-16-15-20(24-22)19-12-8-5-9-13-19;1-2-3-9-13-16-18-14(12-7-5-4-6-8-12)10-19(16)11-15(20)17-13;1-2-3-9-14-16-18-15(12-19(16)11-10-17-14)13-7-5-4-6-8-13;1-2-3-9-12(13(16)17)15-14(18)19-10-11-7-5-4-6-8-11/h7-26,30,37-38H,5-6,27-29,31H2,1-4H3,(H,45,49);6-15,17,22H,3-5,16,18-19H2,1-2H3,(H,28,31);4-13,15-16,21,24H,2-3,14,17H2,1H3,(H,25,26);4-8,10,13H,2-3,9,11H2,1H3,(H,17,20);4-8,12,14,17H,2-3,9-11H2,1H3;4-8,12H,2-3,9-10H2,1H3,(H,15,18)(H,16,17)/p+1/t37-,38-;22-;21-;13-;14-;12-/m000000/s1
InChIKeyFVABCBQMBDGPTD-VZFBUESMSA-O
MW2304.00 g/mol
LogP28.62
Rot. Bonds46

About benzyl N-[(1S)-1-(5-phenyl-1H-pyrrol-2-yl)pentyl]carbamate;tert-butyl N-[(2R)-1-[(8S)-8-butyl-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate;(8S)-8-butyl-2-phenyl-7,8-dihydro-5H-imidazo[1,2-a]pyrazin-6-one;(8S)-8-butyl-2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine;ethyl 2-[5-phenyl-2-[(1S)-1-(phenylmethoxycarbonylamino)pentyl]-1H-imidazol-3-ium-3-yl]acetate;(2S)-2-(phenylmethoxycarbonylamino)hexanoic acid

benzyl N-[(1S)-1-(5-phenyl-1H-pyrrol-2-yl)pentyl]carbamate;tert-butyl N-[(2R)-1-[(8S)-8-butyl-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate;(8S)-8-butyl-2-phenyl-7,8-dihydro-5H-imidazo[1,2-a]pyrazin-6-one;(8S)-8-butyl-2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine;ethyl 2-[5-phenyl-2-[(1S)-1-(phenylmethoxycarbonylamino)pentyl]-1H-imidazol-3-ium-3-yl]acetate;(2S)-2-(phenylmethoxycarbonylamino)hexanoic acid (PubChem CID 158677194) has the molecular formula C138H165N16O14S+ and a molecular weight of 2304.00 g/mol. Its IUPAC name is benzyl N-[(1S)-1-(5-phenyl-1H-pyrrol-2-yl)pentyl]carbamate;tert-butyl N-[(2R)-1-[(8S)-8-butyl-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate;(8S)-8-butyl-2-phenyl-7,8-dihydro-5H-imidazo[1,2-a]pyrazin-6-one;(8S)-8-butyl-2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine;ethyl 2-[5-phenyl-2-[(1S)-1-(phenylmethoxycarbonylamino)pentyl]-1H-imidazol-3-ium-3-yl]acetate;(2S)-2-(phenylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-(5-phenyl-1H-pyrrol-2-yl)pentyl]carbamate;tert-butyl N-[(2R)-1-[(8S)-8-butyl-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate;(8S)-8-butyl-2-phenyl-7,8-dihydro-5H-imidazo[1,2-a]pyrazin-6-one;(8S)-8-butyl-2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine;ethyl 2-[5-phenyl-2-[(1S)-1-(phenylmethoxycarbonylamino)pentyl]-1H-imidazol-3-ium-3-yl]acetate;(2S)-2-(phenylmethoxycarbonylamino)hexanoic acid
PubChem CID158677194
Molecular FormulaC138H165N16O14S+
Molecular Weight2304.00 g/mol
Exact Mass2302.24
IUPAC Namebenzyl N-[(1S)-1-(5-phenyl-1H-pyrrol-2-yl)pentyl]carbamate;tert-butyl N-[(2R)-1-[(8S)-8-butyl-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate;(8S)-8-butyl-2-phenyl-7,8-dihydro-5H-imidazo[1,2-a]pyrazin-6-one;(8S)-8-butyl-2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine;ethyl 2-[5-phenyl-2-[(1S)-1-(phenylmethoxycarbonylamino)pentyl]-1H-imidazol-3-ium-3-yl]acetate;(2S)-2-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCCCC[C@@H]1NC(=O)Cn2cc(-c3ccccc3)nc21.CCCC[C@@H]1NCCn2cc(-c3ccccc3)nc21.CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O.CCCC[C@H](NC(=O)OCc1ccccc1)c1[nH]c(-c2ccccc2)c[n+]1CC(=O)OCC.CCCC[C@H](NC(=O)OCc1ccccc1)c1ccc(-c2ccccc2)[nH]1.CCCC[C@H]1c2nc(-c3ccccc3)cn2CCN1C(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C43H48N4O3S.C26H31N3O4.C23H26N2O2.C16H19N3O.C16H21N3.C14H19NO4/c1-5-6-27-38-39-44-36(32-19-11-7-12-20-32)30-46(39)28-29-47(38)40(48)37(45-41(49)50-42(2,3)4)31-51-43(33-21-13-8-14-22-33,34-23-15-9-16-24-34)35-25-17-10-18-26-35;1-3-5-16-22(28-26(31)33-19-20-12-8-6-9-13-20)25-27-23(21-14-10-7-11-15-21)17-29(25)18-24(30)32-4-2;1-2-3-14-21(25-23(26)27-17-18-10-6-4-7-11-18)22-16-15-20(24-22)19-12-8-5-9-13-19;1-2-3-9-13-16-18-14(12-7-5-4-6-8-12)10-19(16)11-15(20)17-13;1-2-3-9-14-16-18-15(12-19(16)11-10-17-14)13-7-5-4-6-8-13;1-2-3-9-12(13(16)17)15-14(18)19-10-11-7-5-4-6-8-11/h7-26,30,37-38H,5-6,27-29,31H2,1-4H3,(H,45,49);6-15,17,22H,3-5,16,18-19H2,1-2H3,(H,28,31);4-13,15-16,21,24H,2-3,14,17H2,1H3,(H,25,26);4-8,10,13H,2-3,9,11H2,1H3,(H,17,20);4-8,12,14,17H,2-3,9-11H2,1H3;4-8,12H,2-3,9-10H2,1H3,(H,15,18)(H,16,17)/p+1/t37-,38-;22-;21-;13-;14-;12-/m000000/s1
InChIKeyFVABCBQMBDGPTD-VZFBUESMSA-O
XLogP28.62
TPSA367.28 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds46
Heavy Atoms169
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002304.00
LogP ≤ 528.62
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze benzyl N-[(1S)-1-(5-phenyl-1H-pyrrol-2-yl)pentyl]carbamate;tert-butyl N-[(2R)-1-[(8S)-8-butyl-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate;(8S)-8-butyl-2-phenyl-7,8-dihydro-5H-imidazo[1,2-a]pyrazin-6-one;(8S)-8-butyl-2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine;ethyl 2-[5-phenyl-2-[(1S)-1-(phenylmethoxycarbonylamino)pentyl]-1H-imidazol-3-ium-3-yl]acetate;(2S)-2-(phenylmethoxycarbonylamino)hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-(5-phenyl-1H-pyrrol-2-yl)pentyl]carbamate;tert-butyl N-[(2R)-1-[(8S)-8-butyl-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate;(8S)-8-butyl-2-phenyl-7,8-dihydro-5H-imidazo[1,2-a]pyrazin-6-one;(8S)-8-butyl-2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine;ethyl 2-[5-phenyl-2-[(1S)-1-(phenylmethoxycarbonylamino)pentyl]-1H-imidazol-3-ium-3-yl]acetate;(2S)-2-(phenylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of benzyl N-[(1S)-1-(5-phenyl-1H-pyrrol-2-yl)pentyl]carbamate;tert-butyl N-[(2R)-1-[(8S)-8-butyl-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate;(8S)-8-butyl-2-phenyl-7,8-dihydro-5H-imidazo[1,2-a]pyrazin-6-one;(8S)-8-butyl-2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine;ethyl 2-[5-phenyl-2-[(1S)-1-(phenylmethoxycarbonylamino)pentyl]-1H-imidazol-3-ium-3-yl]acetate;(2S)-2-(phenylmethoxycarbonylamino)hexanoic acid (CID 158677194) is benzyl N-[(1S)-1-(5-phenyl-1H-pyrrol-2-yl)pentyl]carbamate;tert-butyl N-[(2R)-1-[(8S)-8-butyl-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate;(8S)-8-butyl-2-phenyl-7,8-dihydro-5H-imidazo[1,2-a]pyrazin-6-one;(8S)-8-butyl-2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine;ethyl 2-[5-phenyl-2-[(1S)-1-(phenylmethoxycarbonylamino)pentyl]-1H-imidazol-3-ium-3-yl]acetate;(2S)-2-(phenylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for benzyl N-[(1S)-1-(5-phenyl-1H-pyrrol-2-yl)pentyl]carbamate;tert-butyl N-[(2R)-1-[(8S)-8-butyl-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate;(8S)-8-butyl-2-phenyl-7,8-dihydro-5H-imidazo[1,2-a]pyrazin-6-one;(8S)-8-butyl-2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine;ethyl 2-[5-phenyl-2-[(1S)-1-(phenylmethoxycarbonylamino)pentyl]-1H-imidazol-3-ium-3-yl]acetate;(2S)-2-(phenylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for benzyl N-[(1S)-1-(5-phenyl-1H-pyrrol-2-yl)pentyl]carbamate;tert-butyl N-[(2R)-1-[(8S)-8-butyl-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate;(8S)-8-butyl-2-phenyl-7,8-dihydro-5H-imidazo[1,2-a]pyrazin-6-one;(8S)-8-butyl-2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine;ethyl 2-[5-phenyl-2-[(1S)-1-(phenylmethoxycarbonylamino)pentyl]-1H-imidazol-3-ium-3-yl]acetate;(2S)-2-(phenylmethoxycarbonylamino)hexanoic acid is CCCC[C@@H]1NC(=O)Cn2cc(-c3ccccc3)nc21.CCCC[C@@H]1NCCn2cc(-c3ccccc3)nc21.CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O.CCCC[C@H](NC(=O)OCc1ccccc1)c1[nH]c(-c2ccccc2)c[n+]1CC(=O)OCC.CCCC[C@H](NC(=O)OCc1ccccc1)c1ccc(-c2ccccc2)[nH]1.CCCC[C@H]1c2nc(-c3ccccc3)cn2CCN1C(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of benzyl N-[(1S)-1-(5-phenyl-1H-pyrrol-2-yl)pentyl]carbamate;tert-butyl N-[(2R)-1-[(8S)-8-butyl-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate;(8S)-8-butyl-2-phenyl-7,8-dihydro-5H-imidazo[1,2-a]pyrazin-6-one;(8S)-8-butyl-2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine;ethyl 2-[5-phenyl-2-[(1S)-1-(phenylmethoxycarbonylamino)pentyl]-1H-imidazol-3-ium-3-yl]acetate;(2S)-2-(phenylmethoxycarbonylamino)hexanoic acid?
The InChIKey is FVABCBQMBDGPTD-VZFBUESMSA-O. The full InChI is InChI=1S/C43H48N4O3S.C26H31N3O4.C23H26N2O2.C16H19N3O.C16H21N3.C14H19NO4/c1-5-6-27-38-39-44-36(32-19-11-7-12-20-32)30-46(39)28-29-47(38)40(48)37(45-41(49)50-42(2,3)4)31-51-43(33-21-13-8-14-22-33,34-23-15-9-16-24-34)35-25-17-10-18-26-35;1-3-5-16-22(28-26(31)33-19-20-12-8-6-9-13-20)25-27-23(21-14-10-7-11-15-21)17-29(25)18-24(30)32-4-2;1-2-3-14-21(25-23(26)27-17-18-10-6-4-7-11-18)22-16-15-20(24-22)19-12-8-5-9-13-19;1-2-3-9-13-16-18-14(12-7-5-4-6-8-12)10-19(16)11-15(20)17-13;1-2-3-9-14-16-18-15(12-19(16)11-10-17-14)13-7-5-4-6-8-13;1-2-3-9-12(13(16)17)15-14(18)19-10-11-7-5-4-6-8-11/h7-26,30,37-38H,5-6,27-29,31H2,1-4H3,(H,45,49);6-15,17,22H,3-5,16,18-19H2,1-2H3,(H,28,31);4-13,15-16,21,24H,2-3,14,17H2,1H3,(H,25,26);4-8,10,13H,2-3,9,11H2,1H3,(H,17,20);4-8,12,14,17H,2-3,9-11H2,1H3;4-8,12H,2-3,9-10H2,1H3,(H,15,18)(H,16,17)/p+1/t37-,38-;22-;21-;13-;14-;12-/m000000/s1.
What are the key properties of benzyl N-[(1S)-1-(5-phenyl-1H-pyrrol-2-yl)pentyl]carbamate;tert-butyl N-[(2R)-1-[(8S)-8-butyl-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate;(8S)-8-butyl-2-phenyl-7,8-dihydro-5H-imidazo[1,2-a]pyrazin-6-one;(8S)-8-butyl-2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine;ethyl 2-[5-phenyl-2-[(1S)-1-(phenylmethoxycarbonylamino)pentyl]-1H-imidazol-3-ium-3-yl]acetate;(2S)-2-(phenylmethoxycarbonylamino)hexanoic acid?
benzyl N-[(1S)-1-(5-phenyl-1H-pyrrol-2-yl)pentyl]carbamate;tert-butyl N-[(2R)-1-[(8S)-8-butyl-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate;(8S)-8-butyl-2-phenyl-7,8-dihydro-5H-imidazo[1,2-a]pyrazin-6-one;(8S)-8-butyl-2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine;ethyl 2-[5-phenyl-2-[(1S)-1-(phenylmethoxycarbonylamino)pentyl]-1H-imidazol-3-ium-3-yl]acetate;(2S)-2-(phenylmethoxycarbonylamino)hexanoic acid has a molecular weight of 2304.00 g/mol, XLogP of 28.62, 46 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-(5-phenyl-1H-pyrrol-2-yl)pentyl]carbamate;tert-butyl N-[(2R)-1-[(8S)-8-butyl-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate;(8S)-8-butyl-2-phenyl-7,8-dihydro-5H-imidazo[1,2-a]pyrazin-6-one;(8S)-8-butyl-2-phenyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine;ethyl 2-[5-phenyl-2-[(1S)-1-(phenylmethoxycarbonylamino)pentyl]-1H-imidazol-3-ium-3-yl]acetate;(2S)-2-(phenylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 158677194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).