[(1R)-1-[4-[2-(dimethylamino)ethoxy]phenyl]butyl] N-[[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl]carbamate;methyl 4-[(1S)-2-methoxy-1-[2-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propan-2-yloxycarbonylamino]ethyl]benzoate;[(S)-phenyl-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl] N-(pyridin-3-ylmethyl)carbamate;[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-pyridin-3-ylethyl]carbamate;[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl N-[(1R)-1-(4-ethylphenyl)butyl]carbamate;[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl] N-[(S)-phenyl(pyridin-3-yl)methyl]carbamate

C163H168N16O22S6 — CID 161175077

About [(1R)-1-[4-[2-(dimethylamino)ethoxy]phenyl]butyl] N-[[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl]carbamate;methyl 4-[(1S)-2-methoxy-1-[2-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propan-2-yloxycarbonylamino]ethyl]benzoate;[(S)-phenyl-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl] N-(pyridin-3-ylmethyl)carbamate;[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-pyridin-3-ylethyl]carbamate;[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl N-[(1R)-1-(4-ethylphenyl)butyl]carbamate;[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl] N-[(S)-phenyl(pyridin-3-yl)methyl]carbamate

[(1R)-1-[4-[2-(dimethylamino)ethoxy]phenyl]butyl] N-[[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl]carbamate;methyl 4-[(1S)-2-methoxy-1-[2-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propan-2-yloxycarbonylamino]ethyl]benzoate;[(S)-phenyl-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl] N-(pyridin-3-ylmethyl)carbamate;[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-pyridin-3-ylethyl]carbamate;[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl N-[(1R)-1-(4-ethylphenyl)butyl]carbamate;[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl] N-[(S)-phenyl(pyridin-3-yl)methyl]carbamate (PubChem CID 161175077) has the molecular formula C163H168N16O22S6 and a molecular weight of 2895.63 g/mol. Its IUPAC name is [(1R)-1-[4-[2-(dimethylamino)ethoxy]phenyl]butyl] N-[[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl]carbamate;methyl 4-[(1S)-2-methoxy-1-[2-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propan-2-yloxycarbonylamino]ethyl]benzoate;[(S)-phenyl-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl] N-(pyridin-3-ylmethyl)carbamate;[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-pyridin-3-ylethyl]carbamate;[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl N-[(1R)-1-(4-ethylphenyl)butyl]carbamate;[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl] N-[(S)-phenyl(pyridin-3-yl)methyl]carbamate.

Molecular Properties

• Compound Name: [(1R)-1-[4-[2-(dimethylamino)ethoxy]phenyl]butyl] N-[[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl]carbamate;methyl 4-[(1S)-2-methoxy-1-[2-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propan-2-yloxycarbonylamino]ethyl]benzoate;[(S)-phenyl-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl] N-(pyridin-3-ylmethyl)carbamate;[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-pyridin-3-ylethyl]carbamate;[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl N-[(1R)-1-(4-ethylphenyl)butyl]carbamate;[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl] N-[(S)-phenyl(pyridin-3-yl)methyl]carbamate
• PubChem CID: 161175077
• Molecular Formula: C163H168N16O22S6
• Molecular Weight: 2895.63 g/mol
• Exact Mass: 2893.08
• IUPAC Name: [(1R)-1-[4-[2-(dimethylamino)ethoxy]phenyl]butyl] N-[[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl]carbamate;methyl 4-[(1S)-2-methoxy-1-[2-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propan-2-yloxycarbonylamino]ethyl]benzoate;[(S)-phenyl-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl] N-(pyridin-3-ylmethyl)carbamate;[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-pyridin-3-ylethyl]carbamate;[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl N-[(1R)-1-(4-ethylphenyl)butyl]carbamate;[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl] N-[(S)-phenyl(pyridin-3-yl)methyl]carbamate
• SMILES: CCC[C@@H](NC(=O)OCc1ccc(C(=O)Nc2ccccc2S)cc1)c1ccc(CC)cc1.CCC[C@@H](OC(=O)NCc1ccc(C(=O)Nc2ccccc2S)cc1)c1ccc(OCCN(C)C)cc1.CC[C@H](OC(=O)N[C@@H](c1ccccc1)c1cccnc1)c1ccc(C(=O)Nc2ccccc2S)cc1.COC[C@@H](NC(=O)OC(C)(C)c1ccc(C(=O)Nc2ccccc2S)cc1)c1ccc(C(=O)OC)cc1.C[C@H](NC(=O)O[C@@H](C)c1ccc(C(=O)Nc2ccccc2S)cc1)c1cccnc1.O=C(NCc1cccnc1)O[C@@H](c1ccccc1)c1ccc(C(=O)Nc2ccccc2S)cc1
• InChI: InChI=1S/C29H35N3O4S.C29H27N3O3S.C28H30N2O6S.C27H23N3O3S.C27H30N2O3S.C23H23N3O3S/c1-4-7-26(22-14-16-24(17-15-22)35-19-18-32(2)3)36-29(34)30-20-21-10-12-23(13-11-21)28(33)31-25-8-5-6-9-27(25)37;1-2-25(20-14-16-22(17-15-20)28(33)31-24-12-6-7-13-26(24)36)35-29(34)32-27(21-9-4-3-5-10-21)23-11-8-18-30-19-23;1-28(2,21-15-13-19(14-16-21)25(31)29-22-7-5-6-8-24(22)37)36-27(33)30-23(17-34-3)18-9-11-20(12-10-18)26(32)35-4;31-26(30-23-10-4-5-11-24(23)34)22-14-12-21(13-15-22)25(20-8-2-1-3-9-20)33-27(32)29-18-19-7-6-16-28-17-19;1-3-7-23(21-14-10-19(4-2)11-15-21)29-27(31)32-18-20-12-16-22(17-13-20)26(30)28-24-8-5-6-9-25(24)33;1-15(19-6-5-13-24-14-19)25-23(28)29-16(2)17-9-11-18(12-10-17)22(27)26-20-7-3-4-8-21(20)30/h5-6,8-17,26,37H,4,7,18-20H2,1-3H3,(H,30,34)(H,31,33);3-19,25,27,36H,2H2,1H3,(H,31,33)(H,32,34);5-16,23,37H,17H2,1-4H3,(H,29,31)(H,30,33);1-17,25,34H,18H2,(H,29,32)(H,30,31);5-6,8-17,23,33H,3-4,7,18H2,1-2H3,(H,28,30)(H,29,31);3-16,30H,1-2H3,(H,25,28)(H,26,27)/t26-;25-,27-;23-;25-;23-;15-,16-/m101010/s1
• InChIKey: URRRFRNIOPDXKZ-ODWDEWGVSA-N
• XLogP: 35.26
• TPSA: 491.25 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 32
• Rotatable Bonds: 51
• Heavy Atoms: 207
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2895.63
LogP ≤ 5	35.26
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[4-[2-(dimethylamino)ethoxy]phenyl]butyl] N-[[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl]carbamate;methyl 4-[(1S)-2-methoxy-1-[2-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propan-2-yloxycarbonylamino]ethyl]benzoate;[(S)-phenyl-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl] N-(pyridin-3-ylmethyl)carbamate;[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-pyridin-3-ylethyl]carbamate;[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl N-[(1R)-1-(4-ethylphenyl)butyl]carbamate;[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl] N-[(S)-phenyl(pyridin-3-yl)methyl]carbamate?

The IUPAC name of [(1R)-1-[4-[2-(dimethylamino)ethoxy]phenyl]butyl] N-[[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl]carbamate;methyl 4-[(1S)-2-methoxy-1-[2-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propan-2-yloxycarbonylamino]ethyl]benzoate;[(S)-phenyl-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl] N-(pyridin-3-ylmethyl)carbamate;[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-pyridin-3-ylethyl]carbamate;[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl N-[(1R)-1-(4-ethylphenyl)butyl]carbamate;[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl] N-[(S)-phenyl(pyridin-3-yl)methyl]carbamate (CID 161175077) is [(1R)-1-[4-[2-(dimethylamino)ethoxy]phenyl]butyl] N-[[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl]carbamate;methyl 4-[(1S)-2-methoxy-1-[2-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propan-2-yloxycarbonylamino]ethyl]benzoate;[(S)-phenyl-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl] N-(pyridin-3-ylmethyl)carbamate;[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-pyridin-3-ylethyl]carbamate;[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl N-[(1R)-1-(4-ethylphenyl)butyl]carbamate;[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl] N-[(S)-phenyl(pyridin-3-yl)methyl]carbamate.

What is the SMILES notation for [(1R)-1-[4-[2-(dimethylamino)ethoxy]phenyl]butyl] N-[[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl]carbamate;methyl 4-[(1S)-2-methoxy-1-[2-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propan-2-yloxycarbonylamino]ethyl]benzoate;[(S)-phenyl-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl] N-(pyridin-3-ylmethyl)carbamate;[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-pyridin-3-ylethyl]carbamate;[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl N-[(1R)-1-(4-ethylphenyl)butyl]carbamate;[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl] N-[(S)-phenyl(pyridin-3-yl)methyl]carbamate?

The canonical SMILES for [(1R)-1-[4-[2-(dimethylamino)ethoxy]phenyl]butyl] N-[[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl]carbamate;methyl 4-[(1S)-2-methoxy-1-[2-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propan-2-yloxycarbonylamino]ethyl]benzoate;[(S)-phenyl-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl] N-(pyridin-3-ylmethyl)carbamate;[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-pyridin-3-ylethyl]carbamate;[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl N-[(1R)-1-(4-ethylphenyl)butyl]carbamate;[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl] N-[(S)-phenyl(pyridin-3-yl)methyl]carbamate is CCC[C@@H](NC(=O)OCc1ccc(C(=O)Nc2ccccc2S)cc1)c1ccc(CC)cc1.CCC[C@@H](OC(=O)NCc1ccc(C(=O)Nc2ccccc2S)cc1)c1ccc(OCCN(C)C)cc1.CC[C@H](OC(=O)N[C@@H](c1ccccc1)c1cccnc1)c1ccc(C(=O)Nc2ccccc2S)cc1.COC[C@@H](NC(=O)OC(C)(C)c1ccc(C(=O)Nc2ccccc2S)cc1)c1ccc(C(=O)OC)cc1.C[C@H](NC(=O)O[C@@H](C)c1ccc(C(=O)Nc2ccccc2S)cc1)c1cccnc1.O=C(NCc1cccnc1)O[C@@H](c1ccccc1)c1ccc(C(=O)Nc2ccccc2S)cc1.

What is the InChIKey of [(1R)-1-[4-[2-(dimethylamino)ethoxy]phenyl]butyl] N-[[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl]carbamate;methyl 4-[(1S)-2-methoxy-1-[2-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propan-2-yloxycarbonylamino]ethyl]benzoate;[(S)-phenyl-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl] N-(pyridin-3-ylmethyl)carbamate;[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-pyridin-3-ylethyl]carbamate;[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl N-[(1R)-1-(4-ethylphenyl)butyl]carbamate;[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl] N-[(S)-phenyl(pyridin-3-yl)methyl]carbamate?

The InChIKey is URRRFRNIOPDXKZ-ODWDEWGVSA-N. The full InChI is InChI=1S/C29H35N3O4S.C29H27N3O3S.C28H30N2O6S.C27H23N3O3S.C27H30N2O3S.C23H23N3O3S/c1-4-7-26(22-14-16-24(17-15-22)35-19-18-32(2)3)36-29(34)30-20-21-10-12-23(13-11-21)28(33)31-25-8-5-6-9-27(25)37;1-2-25(20-14-16-22(17-15-20)28(33)31-24-12-6-7-13-26(24)36)35-29(34)32-27(21-9-4-3-5-10-21)23-11-8-18-30-19-23;1-28(2,21-15-13-19(14-16-21)25(31)29-22-7-5-6-8-24(22)37)36-27(33)30-23(17-34-3)18-9-11-20(12-10-18)26(32)35-4;31-26(30-23-10-4-5-11-24(23)34)22-14-12-21(13-15-22)25(20-8-2-1-3-9-20)33-27(32)29-18-19-7-6-16-28-17-19;1-3-7-23(21-14-10-19(4-2)11-15-21)29-27(31)32-18-20-12-16-22(17-13-20)26(30)28-24-8-5-6-9-25(24)33;1-15(19-6-5-13-24-14-19)25-23(28)29-16(2)17-9-11-18(12-10-17)22(27)26-20-7-3-4-8-21(20)30/h5-6,8-17,26,37H,4,7,18-20H2,1-3H3,(H,30,34)(H,31,33);3-19,25,27,36H,2H2,1H3,(H,31,33)(H,32,34);5-16,23,37H,17H2,1-4H3,(H,29,31)(H,30,33);1-17,25,34H,18H2,(H,29,32)(H,30,31);5-6,8-17,23,33H,3-4,7,18H2,1-2H3,(H,28,30)(H,29,31);3-16,30H,1-2H3,(H,25,28)(H,26,27)/t26-;25-,27-;23-;25-;23-;15-,16-/m101010/s1.

What are the key properties of [(1R)-1-[4-[2-(dimethylamino)ethoxy]phenyl]butyl] N-[[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl]carbamate;methyl 4-[(1S)-2-methoxy-1-[2-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propan-2-yloxycarbonylamino]ethyl]benzoate;[(S)-phenyl-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl] N-(pyridin-3-ylmethyl)carbamate;[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-pyridin-3-ylethyl]carbamate;[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl N-[(1R)-1-(4-ethylphenyl)butyl]carbamate;[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl] N-[(S)-phenyl(pyridin-3-yl)methyl]carbamate?

[(1R)-1-[4-[2-(dimethylamino)ethoxy]phenyl]butyl] N-[[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl]carbamate;methyl 4-[(1S)-2-methoxy-1-[2-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propan-2-yloxycarbonylamino]ethyl]benzoate;[(S)-phenyl-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl] N-(pyridin-3-ylmethyl)carbamate;[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-pyridin-3-ylethyl]carbamate;[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl N-[(1R)-1-(4-ethylphenyl)butyl]carbamate;[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl] N-[(S)-phenyl(pyridin-3-yl)methyl]carbamate has a molecular weight of 2895.63 g/mol, XLogP of 35.26, 51 rotatable bonds, 18 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[4-[2-(dimethylamino)ethoxy]phenyl]butyl] N-[[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl]carbamate;methyl 4-[(1S)-2-methoxy-1-[2-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propan-2-yloxycarbonylamino]ethyl]benzoate;[(S)-phenyl-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl] N-(pyridin-3-ylmethyl)carbamate;[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]ethyl] N-[(1S)-1-pyridin-3-ylethyl]carbamate;[4-[(2-sulfanylphenyl)carbamoyl]phenyl]methyl N-[(1R)-1-(4-ethylphenyl)butyl]carbamate;[(1S)-1-[4-[(2-sulfanylphenyl)carbamoyl]phenyl]propyl] N-[(S)-phenyl(pyridin-3-yl)methyl]carbamate is sourced from PubChem (CID 161175077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).