tert-butyl (3R)-3-benzyl-4-[1-[4-hydroxy-1-methoxycarbonyl-4-(methoxymethyl)piperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate;tert-butyl (3R)-3-benzyl-4-[1-[4-hydroxy-4-(methoxymethyl)-1-phenylmethoxycarbonylpiperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate

C76H94N10O14 — CID 159413993

About tert-butyl (3R)-3-benzyl-4-[1-[4-hydroxy-1-methoxycarbonyl-4-(methoxymethyl)piperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate;tert-butyl (3R)-3-benzyl-4-[1-[4-hydroxy-4-(methoxymethyl)-1-phenylmethoxycarbonylpiperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate

tert-butyl (3R)-3-benzyl-4-[1-[4-hydroxy-1-methoxycarbonyl-4-(methoxymethyl)piperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate;tert-butyl (3R)-3-benzyl-4-[1-[4-hydroxy-4-(methoxymethyl)-1-phenylmethoxycarbonylpiperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate (PubChem CID 159413993) has the molecular formula C76H94N10O14 and a molecular weight of 1371.64 g/mol. Its IUPAC name is tert-butyl (3R)-3-benzyl-4-[1-[4-hydroxy-1-methoxycarbonyl-4-(methoxymethyl)piperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate;tert-butyl (3R)-3-benzyl-4-[1-[4-hydroxy-4-(methoxymethyl)-1-phenylmethoxycarbonylpiperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-benzyl-4-[1-[4-hydroxy-1-methoxycarbonyl-4-(methoxymethyl)piperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate;tert-butyl (3R)-3-benzyl-4-[1-[4-hydroxy-4-(methoxymethyl)-1-phenylmethoxycarbonylpiperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate
• PubChem CID: 159413993
• Molecular Formula: C76H94N10O14
• Molecular Weight: 1371.64 g/mol
• Exact Mass: 1370.70
• IUPAC Name: tert-butyl (3R)-3-benzyl-4-[1-[4-hydroxy-1-methoxycarbonyl-4-(methoxymethyl)piperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate;tert-butyl (3R)-3-benzyl-4-[1-[4-hydroxy-4-(methoxymethyl)-1-phenylmethoxycarbonylpiperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate
• SMILES: COCC1(O)CCN(C(=O)OC)CC1n1cnc(C(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2Cc2ccccc2)c1-c1ccccc1.COCC1(O)CCN(C(=O)OCc2ccccc2)CC1n1cnc(C(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2Cc2ccccc2)c1-c1ccccc1
• InChI: InChI=1S/C41H49N5O7.C35H45N5O7/c1-40(2,3)53-39(49)44-22-23-45(33(25-44)24-30-14-8-5-9-15-30)37(47)35-36(32-18-12-7-13-19-32)46(29-42-35)34-26-43(21-20-41(34,50)28-51-4)38(48)52-27-31-16-10-6-11-17-31;1-34(2,3)47-33(43)38-18-19-39(27(21-38)20-25-12-8-6-9-13-25)31(41)29-30(26-14-10-7-11-15-26)40(24-36-29)28-22-37(32(42)46-5)17-16-35(28,44)23-45-4/h5-19,29,33-34,50H,20-28H2,1-4H3;6-15,24,27-28,44H,16-23H2,1-5H3/t33-,34?,41?;27-,28?,35?/m11/s1
• InChIKey: LOXVLUKXRBDNMM-KHXRRGSGSA-N
• XLogP: 10.06
• TPSA: 253.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1371.64
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-benzyl-4-[1-[4-hydroxy-1-methoxycarbonyl-4-(methoxymethyl)piperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate;tert-butyl (3R)-3-benzyl-4-[1-[4-hydroxy-4-(methoxymethyl)-1-phenylmethoxycarbonylpiperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-benzyl-4-[1-[4-hydroxy-1-methoxycarbonyl-4-(methoxymethyl)piperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate;tert-butyl (3R)-3-benzyl-4-[1-[4-hydroxy-4-(methoxymethyl)-1-phenylmethoxycarbonylpiperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate (CID 159413993) is tert-butyl (3R)-3-benzyl-4-[1-[4-hydroxy-1-methoxycarbonyl-4-(methoxymethyl)piperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate;tert-butyl (3R)-3-benzyl-4-[1-[4-hydroxy-4-(methoxymethyl)-1-phenylmethoxycarbonylpiperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-benzyl-4-[1-[4-hydroxy-1-methoxycarbonyl-4-(methoxymethyl)piperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate;tert-butyl (3R)-3-benzyl-4-[1-[4-hydroxy-4-(methoxymethyl)-1-phenylmethoxycarbonylpiperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-benzyl-4-[1-[4-hydroxy-1-methoxycarbonyl-4-(methoxymethyl)piperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate;tert-butyl (3R)-3-benzyl-4-[1-[4-hydroxy-4-(methoxymethyl)-1-phenylmethoxycarbonylpiperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate is COCC1(O)CCN(C(=O)OC)CC1n1cnc(C(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2Cc2ccccc2)c1-c1ccccc1.COCC1(O)CCN(C(=O)OCc2ccccc2)CC1n1cnc(C(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2Cc2ccccc2)c1-c1ccccc1.

What is the InChIKey of tert-butyl (3R)-3-benzyl-4-[1-[4-hydroxy-1-methoxycarbonyl-4-(methoxymethyl)piperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate;tert-butyl (3R)-3-benzyl-4-[1-[4-hydroxy-4-(methoxymethyl)-1-phenylmethoxycarbonylpiperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate?

The InChIKey is LOXVLUKXRBDNMM-KHXRRGSGSA-N. The full InChI is InChI=1S/C41H49N5O7.C35H45N5O7/c1-40(2,3)53-39(49)44-22-23-45(33(25-44)24-30-14-8-5-9-15-30)37(47)35-36(32-18-12-7-13-19-32)46(29-42-35)34-26-43(21-20-41(34,50)28-51-4)38(48)52-27-31-16-10-6-11-17-31;1-34(2,3)47-33(43)38-18-19-39(27(21-38)20-25-12-8-6-9-13-25)31(41)29-30(26-14-10-7-11-15-26)40(24-36-29)28-22-37(32(42)46-5)17-16-35(28,44)23-45-4/h5-19,29,33-34,50H,20-28H2,1-4H3;6-15,24,27-28,44H,16-23H2,1-5H3/t33-,34?,41?;27-,28?,35?/m11/s1.

What are the key properties of tert-butyl (3R)-3-benzyl-4-[1-[4-hydroxy-1-methoxycarbonyl-4-(methoxymethyl)piperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate;tert-butyl (3R)-3-benzyl-4-[1-[4-hydroxy-4-(methoxymethyl)-1-phenylmethoxycarbonylpiperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate?

tert-butyl (3R)-3-benzyl-4-[1-[4-hydroxy-1-methoxycarbonyl-4-(methoxymethyl)piperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate;tert-butyl (3R)-3-benzyl-4-[1-[4-hydroxy-4-(methoxymethyl)-1-phenylmethoxycarbonylpiperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 1371.64 g/mol, XLogP of 10.06, 16 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-benzyl-4-[1-[4-hydroxy-1-methoxycarbonyl-4-(methoxymethyl)piperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate;tert-butyl (3R)-3-benzyl-4-[1-[4-hydroxy-4-(methoxymethyl)-1-phenylmethoxycarbonylpiperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 159413993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).