tert-butyl N-[3-[3-[[4-[[2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]acetyl]amino]benzoyl]amino]propoxy]propyl]carbamate

C46H62Cl2N4O8S — CID 156861051

About tert-butyl N-[3-[3-[[4-[[2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]acetyl]amino]benzoyl]amino]propoxy]propyl]carbamate

tert-butyl N-[3-[3-[[4-[[2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]acetyl]amino]benzoyl]amino]propoxy]propyl]carbamate (PubChem CID 156861051) has the molecular formula C46H62Cl2N4O8S and a molecular weight of 901.99 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[[4-[[2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]acetyl]amino]benzoyl]amino]propoxy]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[3-[[4-[[2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]acetyl]amino]benzoyl]amino]propoxy]propyl]carbamate
• PubChem CID: 156861051
• Molecular Formula: C46H62Cl2N4O8S
• Molecular Weight: 901.99 g/mol
• Exact Mass: 900.37
• IUPAC Name: tert-butyl N-[3-[3-[[4-[[2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]acetyl]amino]benzoyl]amino]propoxy]propyl]carbamate
• SMILES: CC(C)[C@@H](CS(=O)(=O)C(C)C)N1C(=O)[C@@](C)(CC(=O)Nc2ccc(C(=O)NCCCOCCCNC(=O)OC(C)(C)C)cc2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C46H62Cl2N4O8S/c1-30(2)39(29-61(57,58)31(3)4)52-41(32-14-18-35(47)19-15-32)38(34-12-9-13-36(48)26-34)27-46(8,43(52)55)28-40(53)51-37-20-16-33(17-21-37)42(54)49-22-10-24-59-25-11-23-50-44(56)60-45(5,6)7/h9,12-21,26,30-31,38-39,41H,10-11,22-25,27-29H2,1-8H3,(H,49,54)(H,50,56)(H,51,53)/t38-,39-,41-,46-/m1/s1
• InChIKey: CTIWPTDDSGZDII-DOTZPGPJSA-N
• XLogP: 8.98
• TPSA: 160.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.99
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[[4-[[2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]acetyl]amino]benzoyl]amino]propoxy]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[3-[[4-[[2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]acetyl]amino]benzoyl]amino]propoxy]propyl]carbamate (CID 156861051) is tert-butyl N-[3-[3-[[4-[[2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]acetyl]amino]benzoyl]amino]propoxy]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[3-[[4-[[2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]acetyl]amino]benzoyl]amino]propoxy]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[3-[[4-[[2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]acetyl]amino]benzoyl]amino]propoxy]propyl]carbamate is CC(C)[C@@H](CS(=O)(=O)C(C)C)N1C(=O)[C@@](C)(CC(=O)Nc2ccc(C(=O)NCCCOCCCNC(=O)OC(C)(C)C)cc2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.

What is the InChIKey of tert-butyl N-[3-[3-[[4-[[2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]acetyl]amino]benzoyl]amino]propoxy]propyl]carbamate?

The InChIKey is CTIWPTDDSGZDII-DOTZPGPJSA-N. The full InChI is InChI=1S/C46H62Cl2N4O8S/c1-30(2)39(29-61(57,58)31(3)4)52-41(32-14-18-35(47)19-15-32)38(34-12-9-13-36(48)26-34)27-46(8,43(52)55)28-40(53)51-37-20-16-33(17-21-37)42(54)49-22-10-24-59-25-11-23-50-44(56)60-45(5,6)7/h9,12-21,26,30-31,38-39,41H,10-11,22-25,27-29H2,1-8H3,(H,49,54)(H,50,56)(H,51,53)/t38-,39-,41-,46-/m1/s1.

What are the key properties of tert-butyl N-[3-[3-[[4-[[2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]acetyl]amino]benzoyl]amino]propoxy]propyl]carbamate?

tert-butyl N-[3-[3-[[4-[[2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]acetyl]amino]benzoyl]amino]propoxy]propyl]carbamate has a molecular weight of 901.99 g/mol, XLogP of 8.98, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[3-[[4-[[2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-3-methyl-1-propan-2-ylsulfonylbutan-2-yl]-2-oxopiperidin-3-yl]acetyl]amino]benzoyl]amino]propoxy]propyl]carbamate is sourced from PubChem (CID 156861051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).