tert-butyl N-[1-[(2S)-2-[6-[2-[4-(methylamino)-3-[[(2S)-1-[1-[1-[(2-methylpropan-2-yl)oxy]ethylamino]cyclopropanecarbonyl]pyrrolidin-2-yl]methylideneamino]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclopropyl]carbamate

C44H58N8O5 — CID 90369914

About tert-butyl N-[1-[(2S)-2-[6-[2-[4-(methylamino)-3-[[(2S)-1-[1-[1-[(2-methylpropan-2-yl)oxy]ethylamino]cyclopropanecarbonyl]pyrrolidin-2-yl]methylideneamino]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclopropyl]carbamate

tert-butyl N-[1-[(2S)-2-[6-[2-[4-(methylamino)-3-[[(2S)-1-[1-[1-[(2-methylpropan-2-yl)oxy]ethylamino]cyclopropanecarbonyl]pyrrolidin-2-yl]methylideneamino]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclopropyl]carbamate (PubChem CID 90369914) has the molecular formula C44H58N8O5 and a molecular weight of 779.00 g/mol. Its IUPAC name is tert-butyl N-[1-[(2S)-2-[6-[2-[4-(methylamino)-3-[[(2S)-1-[1-[1-[(2-methylpropan-2-yl)oxy]ethylamino]cyclopropanecarbonyl]pyrrolidin-2-yl]methylideneamino]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclopropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[(2S)-2-[6-[2-[4-(methylamino)-3-[[(2S)-1-[1-[1-[(2-methylpropan-2-yl)oxy]ethylamino]cyclopropanecarbonyl]pyrrolidin-2-yl]methylideneamino]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclopropyl]carbamate
• PubChem CID: 90369914
• Molecular Formula: C44H58N8O5
• Molecular Weight: 779.00 g/mol
• Exact Mass: 778.45
• IUPAC Name: tert-butyl N-[1-[(2S)-2-[6-[2-[4-(methylamino)-3-[[(2S)-1-[1-[1-[(2-methylpropan-2-yl)oxy]ethylamino]cyclopropanecarbonyl]pyrrolidin-2-yl]methylideneamino]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclopropyl]carbamate
• SMILES: CNc1ccc(C#Cc2ccc3nc([C@@H]4CCCN4C(=O)C4(NC(=O)OC(C)(C)C)CC4)[nH]c3c2)cc1/N=C/[C@@H]1CCCN1C(=O)C1(NC(C)OC(C)(C)C)CC1
• InChI: InChI=1S/C44H58N8O5/c1-28(56-41(2,3)4)49-43(19-20-43)38(53)51-23-9-11-31(51)27-46-34-25-29(15-17-32(34)45-8)13-14-30-16-18-33-35(26-30)48-37(47-33)36-12-10-24-52(36)39(54)44(21-22-44)50-40(55)57-42(5,6)7/h15-18,25-28,31,36,45,49H,9-12,19-24H2,1-8H3,(H,47,48)(H,50,55)/b46-27+/t28?,31-,36-/m0/s1
• InChIKey: WCYYVXNRJHCYCS-JRBNZKOFSA-N
• XLogP: 6.70
• TPSA: 153.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.00
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2S)-2-[6-[2-[4-(methylamino)-3-[[(2S)-1-[1-[1-[(2-methylpropan-2-yl)oxy]ethylamino]cyclopropanecarbonyl]pyrrolidin-2-yl]methylideneamino]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclopropyl]carbamate?

The IUPAC name of tert-butyl N-[1-[(2S)-2-[6-[2-[4-(methylamino)-3-[[(2S)-1-[1-[1-[(2-methylpropan-2-yl)oxy]ethylamino]cyclopropanecarbonyl]pyrrolidin-2-yl]methylideneamino]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclopropyl]carbamate (CID 90369914) is tert-butyl N-[1-[(2S)-2-[6-[2-[4-(methylamino)-3-[[(2S)-1-[1-[1-[(2-methylpropan-2-yl)oxy]ethylamino]cyclopropanecarbonyl]pyrrolidin-2-yl]methylideneamino]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclopropyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[(2S)-2-[6-[2-[4-(methylamino)-3-[[(2S)-1-[1-[1-[(2-methylpropan-2-yl)oxy]ethylamino]cyclopropanecarbonyl]pyrrolidin-2-yl]methylideneamino]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclopropyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[(2S)-2-[6-[2-[4-(methylamino)-3-[[(2S)-1-[1-[1-[(2-methylpropan-2-yl)oxy]ethylamino]cyclopropanecarbonyl]pyrrolidin-2-yl]methylideneamino]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclopropyl]carbamate is CNc1ccc(C#Cc2ccc3nc([C@@H]4CCCN4C(=O)C4(NC(=O)OC(C)(C)C)CC4)[nH]c3c2)cc1/N=C/[C@@H]1CCCN1C(=O)C1(NC(C)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl N-[1-[(2S)-2-[6-[2-[4-(methylamino)-3-[[(2S)-1-[1-[1-[(2-methylpropan-2-yl)oxy]ethylamino]cyclopropanecarbonyl]pyrrolidin-2-yl]methylideneamino]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclopropyl]carbamate?

The InChIKey is WCYYVXNRJHCYCS-JRBNZKOFSA-N. The full InChI is InChI=1S/C44H58N8O5/c1-28(56-41(2,3)4)49-43(19-20-43)38(53)51-23-9-11-31(51)27-46-34-25-29(15-17-32(34)45-8)13-14-30-16-18-33-35(26-30)48-37(47-33)36-12-10-24-52(36)39(54)44(21-22-44)50-40(55)57-42(5,6)7/h15-18,25-28,31,36,45,49H,9-12,19-24H2,1-8H3,(H,47,48)(H,50,55)/b46-27+/t28?,31-,36-/m0/s1.

What are the key properties of tert-butyl N-[1-[(2S)-2-[6-[2-[4-(methylamino)-3-[[(2S)-1-[1-[1-[(2-methylpropan-2-yl)oxy]ethylamino]cyclopropanecarbonyl]pyrrolidin-2-yl]methylideneamino]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclopropyl]carbamate?

tert-butyl N-[1-[(2S)-2-[6-[2-[4-(methylamino)-3-[[(2S)-1-[1-[1-[(2-methylpropan-2-yl)oxy]ethylamino]cyclopropanecarbonyl]pyrrolidin-2-yl]methylideneamino]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclopropyl]carbamate has a molecular weight of 779.00 g/mol, XLogP of 6.70, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[(2S)-2-[6-[2-[4-(methylamino)-3-[[(2S)-1-[1-[1-[(2-methylpropan-2-yl)oxy]ethylamino]cyclopropanecarbonyl]pyrrolidin-2-yl]methylideneamino]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]cyclopropyl]carbamate is sourced from PubChem (CID 90369914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).