tert-butyl (2R,5S)-2-[(R)-[tert-butyl(methyl)silyl]oxy-phenylmethyl]-5-[[4-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;bis(4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-N-methylbenzamide);methane;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(methyl)silyl]oxy-phenylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate

C138H182N10O17Si2 — CID 158429360

About tert-butyl (2R,5S)-2-[(R)-[tert-butyl(methyl)silyl]oxy-phenylmethyl]-5-[[4-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;bis(4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-N-methylbenzamide);methane;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(methyl)silyl]oxy-phenylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate

tert-butyl (2R,5S)-2-[(R)-[tert-butyl(methyl)silyl]oxy-phenylmethyl]-5-[[4-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;bis(4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-N-methylbenzamide);methane;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(methyl)silyl]oxy-phenylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate (PubChem CID 158429360) has the molecular formula C138H182N10O17Si2 and a molecular weight of 2309.20 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2-[(R)-[tert-butyl(methyl)silyl]oxy-phenylmethyl]-5-[[4-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;bis(4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-N-methylbenzamide);methane;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(methyl)silyl]oxy-phenylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,5S)-2-[(R)-[tert-butyl(methyl)silyl]oxy-phenylmethyl]-5-[[4-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;bis(4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-N-methylbenzamide);methane;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(methyl)silyl]oxy-phenylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate
• PubChem CID: 158429360
• Molecular Formula: C138H182N10O17Si2
• Molecular Weight: 2309.20 g/mol
• Exact Mass: 2307.32
• IUPAC Name: tert-butyl (2R,5S)-2-[(R)-[tert-butyl(methyl)silyl]oxy-phenylmethyl]-5-[[4-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;bis(4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-N-methylbenzamide);methane;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(methyl)silyl]oxy-phenylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate
• SMILES: C.CN(Cc1cncc(C(C)(C)O)c1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1.CN(Cc1cncc(C(C)(C)O)c1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1.CN(Cc1cncc(C(C)(C)O)c1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O[SiH](C)C(C)(C)C)c3ccccc3)N2C(=O)OC(C)(C)C)cc1.COC(=O)c1cncc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O[SiH](C)C(C)(C)C)c4ccccc4)N3C(=O)OC(C)(C)C)cc2)c1
• InChI: InChI=1S/C39H55N3O5Si.C38H51N3O6Si.2C30H36N2O3.CH4/c1-37(2,3)46-36(44)42-32(20-21-33(42)34(29-14-12-11-13-15-29)47-48(10)38(4,5)6)23-27-16-18-30(19-17-27)35(43)41(9)26-28-22-31(25-40-24-28)39(7,8)45;1-37(2,3)46-36(44)41-31(19-20-32(41)33(28-13-11-10-12-14-28)47-48(9)38(4,5)6)22-26-15-17-29(18-16-26)34(42)40(7)25-27-21-30(24-39-23-27)35(43)45-8;2*1-30(2,35)27-17-23(18-31-19-27)20-32(3)29(34)25-12-9-21(10-13-25)15-22-11-14-26(16-22)28(33)24-7-5-4-6-8-24;/h11-19,22,24-25,32-34,45,48H,20-21,23,26H2,1-10H3;10-18,21,23-24,31-33,48H,19-20,22,25H2,1-9H3;2*4-10,12-13,17-19,22,26,28,33,35H,11,14-16,20H2,1-3H3;1H4/t32-,33+,34+,48?;31-,32+,33+,48?;2*22-,26-,28+;/m0000./s1
• InChIKey: HBLUBJDJHQQBBN-ULIYNRRTSA-N
• XLogP: 26.35
• TPSA: 337.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 36
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2309.20
LogP ≤ 5	26.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-2-[(R)-[tert-butyl(methyl)silyl]oxy-phenylmethyl]-5-[[4-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;bis(4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-N-methylbenzamide);methane;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(methyl)silyl]oxy-phenylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate?

The IUPAC name of tert-butyl (2R,5S)-2-[(R)-[tert-butyl(methyl)silyl]oxy-phenylmethyl]-5-[[4-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;bis(4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-N-methylbenzamide);methane;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(methyl)silyl]oxy-phenylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate (CID 158429360) is tert-butyl (2R,5S)-2-[(R)-[tert-butyl(methyl)silyl]oxy-phenylmethyl]-5-[[4-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;bis(4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-N-methylbenzamide);methane;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(methyl)silyl]oxy-phenylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate.

What is the SMILES notation for tert-butyl (2R,5S)-2-[(R)-[tert-butyl(methyl)silyl]oxy-phenylmethyl]-5-[[4-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;bis(4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-N-methylbenzamide);methane;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(methyl)silyl]oxy-phenylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate?

The canonical SMILES for tert-butyl (2R,5S)-2-[(R)-[tert-butyl(methyl)silyl]oxy-phenylmethyl]-5-[[4-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;bis(4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-N-methylbenzamide);methane;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(methyl)silyl]oxy-phenylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate is C.CN(Cc1cncc(C(C)(C)O)c1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1.CN(Cc1cncc(C(C)(C)O)c1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)C2)cc1.CN(Cc1cncc(C(C)(C)O)c1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O[SiH](C)C(C)(C)C)c3ccccc3)N2C(=O)OC(C)(C)C)cc1.COC(=O)c1cncc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O[SiH](C)C(C)(C)C)c4ccccc4)N3C(=O)OC(C)(C)C)cc2)c1.

What is the InChIKey of tert-butyl (2R,5S)-2-[(R)-[tert-butyl(methyl)silyl]oxy-phenylmethyl]-5-[[4-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;bis(4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-N-methylbenzamide);methane;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(methyl)silyl]oxy-phenylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate?

The InChIKey is HBLUBJDJHQQBBN-ULIYNRRTSA-N. The full InChI is InChI=1S/C39H55N3O5Si.C38H51N3O6Si.2C30H36N2O3.CH4/c1-37(2,3)46-36(44)42-32(20-21-33(42)34(29-14-12-11-13-15-29)47-48(10)38(4,5)6)23-27-16-18-30(19-17-27)35(43)41(9)26-28-22-31(25-40-24-28)39(7,8)45;1-37(2,3)46-36(44)41-31(19-20-32(41)33(28-13-11-10-12-14-28)47-48(9)38(4,5)6)22-26-15-17-29(18-16-26)34(42)40(7)25-27-21-30(24-39-23-27)35(43)45-8;2*1-30(2,35)27-17-23(18-31-19-27)20-32(3)29(34)25-12-9-21(10-13-25)15-22-11-14-26(16-22)28(33)24-7-5-4-6-8-24;/h11-19,22,24-25,32-34,45,48H,20-21,23,26H2,1-10H3;10-18,21,23-24,31-33,48H,19-20,22,25H2,1-9H3;2*4-10,12-13,17-19,22,26,28,33,35H,11,14-16,20H2,1-3H3;1H4/t32-,33+,34+,48?;31-,32+,33+,48?;2*22-,26-,28+;/m0000./s1.

What are the key properties of tert-butyl (2R,5S)-2-[(R)-[tert-butyl(methyl)silyl]oxy-phenylmethyl]-5-[[4-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;bis(4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-N-methylbenzamide);methane;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(methyl)silyl]oxy-phenylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate?

tert-butyl (2R,5S)-2-[(R)-[tert-butyl(methyl)silyl]oxy-phenylmethyl]-5-[[4-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;bis(4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-N-methylbenzamide);methane;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(methyl)silyl]oxy-phenylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate has a molecular weight of 2309.20 g/mol, XLogP of 26.35, 36 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-2-[(R)-[tert-butyl(methyl)silyl]oxy-phenylmethyl]-5-[[4-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl-methylcarbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;bis(4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]-N-[[5-(2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-N-methylbenzamide);methane;methyl 5-[[[4-[[(2S,5R)-5-[(R)-[tert-butyl(methyl)silyl]oxy-phenylmethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzoyl]-methylamino]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 158429360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).