cyclohexyl (3S)-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-oxo-1-[[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]amino]pentan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

C70H92Cl3N11O18S — CID 11804582

About cyclohexyl (3S)-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-oxo-1-[[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]amino]pentan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

cyclohexyl (3S)-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-oxo-1-[[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]amino]pentan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (PubChem CID 11804582) has the molecular formula C70H92Cl3N11O18S and a molecular weight of 1513.99 g/mol. Its IUPAC name is cyclohexyl (3S)-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-oxo-1-[[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]amino]pentan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

Molecular Properties

• Compound Name: cyclohexyl (3S)-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-oxo-1-[[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]amino]pentan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
• PubChem CID: 11804582
• Molecular Formula: C70H92Cl3N11O18S
• Molecular Weight: 1513.99 g/mol
• Exact Mass: 1511.54
• IUPAC Name: cyclohexyl (3S)-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-oxo-1-[[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]amino]pentan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
• SMILES: Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)[C@H](COCc2ccccc2)NC(=O)[C@H](COCc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](COCc2ccccc2)NC(=O)[C@H](CC(=O)OC2CCCCC2)NC(=O)OC(C)(C)C)C(=O)NCC(=O)OCC(Cl)(Cl)Cl)cc1
• InChI: InChI=1S/C70H92Cl3N11O18S/c1-45-30-32-51(33-31-45)103(95,96)83-67(74)75-34-18-28-52(61(88)76-37-59(86)100-44-70(71,72)73)78-63(90)55(42-98-39-48-22-12-7-13-23-48)80-64(91)54(41-97-38-47-20-10-6-11-21-47)79-60(87)46(2)77-65(92)57-29-19-35-84(57)66(93)56(43-99-40-49-24-14-8-15-25-49)81-62(89)53(82-68(94)102-69(3,4)5)36-58(85)101-50-26-16-9-17-27-50/h6-8,10-15,20-25,30-33,46,50,52-57H,9,16-19,26-29,34-44H2,1-5H3,(H,76,88)(H,77,92)(H,78,90)(H,79,87)(H,80,91)(H,81,89)(H,82,94)(H3,74,75,83)/t46-,52-,53-,54-,55-,56-,57-/m0/s1
• InChIKey: BDMSQFZCYNGFOC-JOJLJRDWSA-N
• XLogP: 4.64
• TPSA: 398.08 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 37
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1513.99
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (3S)-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-oxo-1-[[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]amino]pentan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?

The IUPAC name of cyclohexyl (3S)-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-oxo-1-[[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]amino]pentan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (CID 11804582) is cyclohexyl (3S)-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-oxo-1-[[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]amino]pentan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

What is the SMILES notation for cyclohexyl (3S)-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-oxo-1-[[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]amino]pentan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?

The canonical SMILES for cyclohexyl (3S)-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-oxo-1-[[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]amino]pentan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)[C@H](COCc2ccccc2)NC(=O)[C@H](COCc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](COCc2ccccc2)NC(=O)[C@H](CC(=O)OC2CCCCC2)NC(=O)OC(C)(C)C)C(=O)NCC(=O)OCC(Cl)(Cl)Cl)cc1.

What is the InChIKey of cyclohexyl (3S)-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-oxo-1-[[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]amino]pentan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?

The InChIKey is BDMSQFZCYNGFOC-JOJLJRDWSA-N. The full InChI is InChI=1S/C70H92Cl3N11O18S/c1-45-30-32-51(33-31-45)103(95,96)83-67(74)75-34-18-28-52(61(88)76-37-59(86)100-44-70(71,72)73)78-63(90)55(42-98-39-48-22-12-7-13-23-48)80-64(91)54(41-97-38-47-20-10-6-11-21-47)79-60(87)46(2)77-65(92)57-29-19-35-84(57)66(93)56(43-99-40-49-24-14-8-15-25-49)81-62(89)53(82-68(94)102-69(3,4)5)36-58(85)101-50-26-16-9-17-27-50/h6-8,10-15,20-25,30-33,46,50,52-57H,9,16-19,26-29,34-44H2,1-5H3,(H,76,88)(H,77,92)(H,78,90)(H,79,87)(H,80,91)(H,81,89)(H,82,94)(H3,74,75,83)/t46-,52-,53-,54-,55-,56-,57-/m0/s1.

What are the key properties of cyclohexyl (3S)-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-oxo-1-[[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]amino]pentan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?

cyclohexyl (3S)-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-oxo-1-[[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]amino]pentan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate has a molecular weight of 1513.99 g/mol, XLogP of 4.64, 37 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (3S)-4-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-oxo-1-[[2-oxo-2-(2,2,2-trichloroethoxy)ethyl]amino]pentan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is sourced from PubChem (CID 11804582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).