(1S,2R,4R)-4-[3-(1-aminoethenyl)-2-methylpyrrol-1-yl]-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentan-1-ol

C31H45N5O — CID 144654790

About (1S,2R,4R)-4-[3-(1-aminoethenyl)-2-methylpyrrol-1-yl]-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentan-1-ol

(1S,2R,4R)-4-[3-(1-aminoethenyl)-2-methylpyrrol-1-yl]-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentan-1-ol (PubChem CID 144654790) has the molecular formula C31H45N5O and a molecular weight of 503.74 g/mol. Its IUPAC name is (1S,2R,4R)-4-[3-(1-aminoethenyl)-2-methylpyrrol-1-yl]-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentan-1-ol.

Molecular Properties

• Compound Name: (1S,2R,4R)-4-[3-(1-aminoethenyl)-2-methylpyrrol-1-yl]-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentan-1-ol
• PubChem CID: 144654790
• Molecular Formula: C31H45N5O
• Molecular Weight: 503.74 g/mol
• Exact Mass: 503.36
• IUPAC Name: (1S,2R,4R)-4-[3-(1-aminoethenyl)-2-methylpyrrol-1-yl]-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentan-1-ol
• SMILES: C=C(N)c1ccn([C@@H]2C[C@H](CN(C)C3CC(CCc4nc5ccc(C(C)(C)C)cc5[nH]4)C3)[C@@H](O)C2)c1C
• InChI: InChI=1S/C31H45N5O/c1-19(32)26-11-12-36(20(26)2)25-15-22(29(37)17-25)18-35(6)24-13-21(14-24)7-10-30-33-27-9-8-23(31(3,4)5)16-28(27)34-30/h8-9,11-12,16,21-22,24-25,29,37H,1,7,10,13-15,17-18,32H2,2-6H3,(H,33,34)/t21?,22-,24?,25-,29+/m1/s1
• InChIKey: LTWRSVRZDJFUQU-OFDXHAQGSA-N
• XLogP: 5.55
• TPSA: 83.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.74
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-4-[3-(1-aminoethenyl)-2-methylpyrrol-1-yl]-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentan-1-ol?

The IUPAC name of (1S,2R,4R)-4-[3-(1-aminoethenyl)-2-methylpyrrol-1-yl]-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentan-1-ol (CID 144654790) is (1S,2R,4R)-4-[3-(1-aminoethenyl)-2-methylpyrrol-1-yl]-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentan-1-ol.

What is the SMILES notation for (1S,2R,4R)-4-[3-(1-aminoethenyl)-2-methylpyrrol-1-yl]-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentan-1-ol?

The canonical SMILES for (1S,2R,4R)-4-[3-(1-aminoethenyl)-2-methylpyrrol-1-yl]-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentan-1-ol is C=C(N)c1ccn([C@@H]2C[C@H](CN(C)C3CC(CCc4nc5ccc(C(C)(C)C)cc5[nH]4)C3)[C@@H](O)C2)c1C.

What is the InChIKey of (1S,2R,4R)-4-[3-(1-aminoethenyl)-2-methylpyrrol-1-yl]-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentan-1-ol?

The InChIKey is LTWRSVRZDJFUQU-OFDXHAQGSA-N. The full InChI is InChI=1S/C31H45N5O/c1-19(32)26-11-12-36(20(26)2)25-15-22(29(37)17-25)18-35(6)24-13-21(14-24)7-10-30-33-27-9-8-23(31(3,4)5)16-28(27)34-30/h8-9,11-12,16,21-22,24-25,29,37H,1,7,10,13-15,17-18,32H2,2-6H3,(H,33,34)/t21?,22-,24?,25-,29+/m1/s1.

What are the key properties of (1S,2R,4R)-4-[3-(1-aminoethenyl)-2-methylpyrrol-1-yl]-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentan-1-ol?

(1S,2R,4R)-4-[3-(1-aminoethenyl)-2-methylpyrrol-1-yl]-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentan-1-ol has a molecular weight of 503.74 g/mol, XLogP of 5.55, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4R)-4-[3-(1-aminoethenyl)-2-methylpyrrol-1-yl]-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]cyclopentan-1-ol is sourced from PubChem (CID 144654790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).