tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-[6-(cyclopropylamino)-3-pyridinyl]methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-[dimethyl(propan-2-yl)silyl]oxymethyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;cyclopropanamine;bis(4-[[(1R,3S)-3-[(S)-[6-(cyclopropylamino)-3-pyridinyl]-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide)

C135H177ClN18O12Si2 — CID 158757292

About tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-[6-(cyclopropylamino)-3-pyridinyl]methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-[dimethyl(propan-2-yl)silyl]oxymethyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;cyclopropanamine;bis(4-[[(1R,3S)-3-[(S)-[6-(cyclopropylamino)-3-pyridinyl]-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide)

tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-[6-(cyclopropylamino)-3-pyridinyl]methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-[dimethyl(propan-2-yl)silyl]oxymethyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;cyclopropanamine;bis(4-[[(1R,3S)-3-[(S)-[6-(cyclopropylamino)-3-pyridinyl]-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide) (PubChem CID 158757292) has the molecular formula C135H177ClN18O12Si2 and a molecular weight of 2335.64 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-[6-(cyclopropylamino)-3-pyridinyl]methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-[dimethyl(propan-2-yl)silyl]oxymethyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;cyclopropanamine;bis(4-[[(1R,3S)-3-[(S)-[6-(cyclopropylamino)-3-pyridinyl]-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide).

Molecular Properties

• Compound Name: tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-[6-(cyclopropylamino)-3-pyridinyl]methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-[dimethyl(propan-2-yl)silyl]oxymethyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;cyclopropanamine;bis(4-[[(1R,3S)-3-[(S)-[6-(cyclopropylamino)-3-pyridinyl]-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide)
• PubChem CID: 158757292
• Molecular Formula: C135H177ClN18O12Si2
• Molecular Weight: 2335.64 g/mol
• Exact Mass: 2333.30
• IUPAC Name: tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-[6-(cyclopropylamino)-3-pyridinyl]methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-[dimethyl(propan-2-yl)silyl]oxymethyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;cyclopropanamine;bis(4-[[(1R,3S)-3-[(S)-[6-(cyclopropylamino)-3-pyridinyl]-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide)
• SMILES: CC(C)[Si](C)(C)O[C@H](c1ccc(Cl)nc1)[C@H]1CC[C@@H](Cc2ccc(C(=O)N(C)Cc3cccnc3)cc2)N1C(=O)OC(C)(C)C.CN(Cc1cccnc1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccc(NC4CC4)nc3)C2)cc1.CN(Cc1cccnc1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccc(NC4CC4)nc3)C2)cc1.CN(Cc1cccnc1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3ccc(NC4CC4)nc3)N2C(=O)OC(C)(C)C)cc1.NC1CC1
• InChI: InChI=1S/C39H55N5O4Si.C35H47ClN4O4Si.2C29H34N4O2.C3H7N/c1-38(2,3)47-37(46)44-32(23-27-12-14-29(15-13-27)36(45)43(7)26-28-11-10-22-40-24-28)19-20-33(44)35(48-49(8,9)39(4,5)6)30-16-21-34(41-25-30)42-31-17-18-31;1-24(2)45(7,8)44-32(28-15-18-31(36)38-22-28)30-17-16-29(40(30)34(42)43-35(3,4)5)20-25-11-13-27(14-12-25)33(41)39(6)23-26-10-9-19-37-21-26;2*1-33(19-22-3-2-14-30-17-22)29(35)23-7-4-20(5-8-23)15-21-6-9-24(16-21)28(34)25-10-13-27(31-18-25)32-26-11-12-26;4-3-1-2-3/h10-16,21-22,24-25,31-33,35H,17-20,23,26H2,1-9H3,(H,41,42);9-15,18-19,21-22,24,29-30,32H,16-17,20,23H2,1-8H3;2*2-5,7-8,10,13-14,17-18,21,24,26,28,34H,6,9,11-12,15-16,19H2,1H3,(H,31,32);3H,1-2,4H2/t32-,33+,35+;29-,30+,32+;2*21-,24-,28-;/m0000./s1
• InChIKey: IOFQCTXBJADIJT-QSAHBTHISA-N
• XLogP: 26.62
• TPSA: 364.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 39
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2335.64
LogP ≤ 5	26.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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(dimethyl)silyl]oxy-[6-(cyclopropylamino)-3-pyridinyl]methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-[dimethyl(propan-2-yl)silyl]oxymethyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;cyclopropanamine;bis(4-[[(1R,3S)-3-[(S)-[6-(cyclopropylamino)-3-pyridinyl]-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide)?

The IUPAC name of tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-[6-(cyclopropylamino)-3-pyridinyl]methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-[dimethyl(propan-2-yl)silyl]oxymethyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;cyclopropanamine;bis(4-[[(1R,3S)-3-[(S)-[6-(cyclopropylamino)-3-pyridinyl]-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide) (CID 158757292) is tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-[6-(cyclopropylamino)-3-pyridinyl]methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-[dimethyl(propan-2-yl)silyl]oxymethyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;cyclopropanamine;bis(4-[[(1R,3S)-3-[(S)-[6-(cyclopropylamino)-3-pyridinyl]-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide).

What is the SMILES notation for tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-[6-(cyclopropylamino)-3-pyridinyl]methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-[dimethyl(propan-2-yl)silyl]oxymethyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;cyclopropanamine;bis(4-[[(1R,3S)-3-[(S)-[6-(cyclopropylamino)-3-pyridinyl]-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide)?

The canonical SMILES for tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-[6-(cyclopropylamino)-3-pyridinyl]methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-[dimethyl(propan-2-yl)silyl]oxymethyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;cyclopropanamine;bis(4-[[(1R,3S)-3-[(S)-[6-(cyclopropylamino)-3-pyridinyl]-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide) is CC(C)[Si](C)(C)O[C@H](c1ccc(Cl)nc1)[C@H]1CC[C@@H](Cc2ccc(C(=O)N(C)Cc3cccnc3)cc2)N1C(=O)OC(C)(C)C.CN(Cc1cccnc1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccc(NC4CC4)nc3)C2)cc1.CN(Cc1cccnc1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccc(NC4CC4)nc3)C2)cc1.CN(Cc1cccnc1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c3ccc(NC4CC4)nc3)N2C(=O)OC(C)(C)C)cc1.NC1CC1.

What is the InChIKey of tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-[6-(cyclopropylamino)-3-pyridinyl]methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-[dimethyl(propan-2-yl)silyl]oxymethyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;cyclopropanamine;bis(4-[[(1R,3S)-3-[(S)-[6-(cyclopropylamino)-3-pyridinyl]-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide)?

The InChIKey is IOFQCTXBJADIJT-QSAHBTHISA-N. The full InChI is InChI=1S/C39H55N5O4Si.C35H47ClN4O4Si.2C29H34N4O2.C3H7N/c1-38(2,3)47-37(46)44-32(23-27-12-14-29(15-13-27)36(45)43(7)26-28-11-10-22-40-24-28)19-20-33(44)35(48-49(8,9)39(4,5)6)30-16-21-34(41-25-30)42-31-17-18-31;1-24(2)45(7,8)44-32(28-15-18-31(36)38-22-28)30-17-16-29(40(30)34(42)43-35(3,4)5)20-25-11-13-27(14-12-25)33(41)39(6)23-26-10-9-19-37-21-26;2*1-33(19-22-3-2-14-30-17-22)29(35)23-7-4-20(5-8-23)15-21-6-9-24(16-21)28(34)25-10-13-27(31-18-25)32-26-11-12-26;4-3-1-2-3/h10-16,21-22,24-25,31-33,35H,17-20,23,26H2,1-9H3,(H,41,42);9-15,18-19,21-22,24,29-30,32H,16-17,20,23H2,1-8H3;2*2-5,7-8,10,13-14,17-18,21,24,26,28,34H,6,9,11-12,15-16,19H2,1H3,(H,31,32);3H,1-2,4H2/t32-,33+,35+;29-,30+,32+;2*21-,24-,28-;/m0000./s1.

What are the key properties of tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-[6-(cyclopropylamino)-3-pyridinyl]methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-[dimethyl(propan-2-yl)silyl]oxymethyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;cyclopropanamine;bis(4-[[(1R,3S)-3-[(S)-[6-(cyclopropylamino)-3-pyridinyl]-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide)?

tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-[6-(cyclopropylamino)-3-pyridinyl]methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-[dimethyl(propan-2-yl)silyl]oxymethyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;cyclopropanamine;bis(4-[[(1R,3S)-3-[(S)-[6-(cyclopropylamino)-3-pyridinyl]-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide) has a molecular weight of 2335.64 g/mol, XLogP of 26.62, 39 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-2-[(R)-[tert-butyl(dimethyl)silyl]oxy-[6-(cyclopropylamino)-3-pyridinyl]methyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-[dimethyl(propan-2-yl)silyl]oxymethyl]-5-[[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate;cyclopropanamine;bis(4-[[(1R,3S)-3-[(S)-[6-(cyclopropylamino)-3-pyridinyl]-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide) is sourced from PubChem (CID 158757292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).