tert-butyl (3S,4S)-3-[(6-methyl-1H-benzimidazol-2-yl)amino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate

C30H32N4O4 — CID 127042876

IUPACtert-butyl (3S,4S)-3-[(6-methyl-1H-benzimidazol-2-yl)amino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate
SMILESCc1ccc2nc(N[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3OC(=O)c3ccc(-c4ccccc4)cc3)[nH]c2c1
InChIInChI=1S/C30H32N4O4/c1-19-10-15-23-24(16-19)32-28(31-23)33-25-17-34(29(36)38-30(2,3)4)18-26(25)37-27(35)22-13-11-21(12-14-22)20-8-6-5-7-9-20/h5-16,25-26H,17-18H2,1-4H3,(H2,31,32,33)/t25-,26-/m0/s1
InChIKeyKWLJBBUJPGJTAB-UIOOFZCWSA-N
MW512.61 g/mol
LogP5.80
Rot. Bonds5

About tert-butyl (3S,4S)-3-[(6-methyl-1H-benzimidazol-2-yl)amino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-[(6-methyl-1H-benzimidazol-2-yl)amino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate (PubChem CID 127042876) has the molecular formula C30H32N4O4 and a molecular weight of 512.61 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-[(6-methyl-1H-benzimidazol-2-yl)amino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-[(6-methyl-1H-benzimidazol-2-yl)amino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate
PubChem CID127042876
Molecular FormulaC30H32N4O4
Molecular Weight512.61 g/mol
Exact Mass512.24
IUPAC Nametert-butyl (3S,4S)-3-[(6-methyl-1H-benzimidazol-2-yl)amino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate
SMILESCc1ccc2nc(N[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3OC(=O)c3ccc(-c4ccccc4)cc3)[nH]c2c1
InChIInChI=1S/C30H32N4O4/c1-19-10-15-23-24(16-19)32-28(31-23)33-25-17-34(29(36)38-30(2,3)4)18-26(25)37-27(35)22-13-11-21(12-14-22)20-8-6-5-7-9-20/h5-16,25-26H,17-18H2,1-4H3,(H2,31,32,33)/t25-,26-/m0/s1
InChIKeyKWLJBBUJPGJTAB-UIOOFZCWSA-N
XLogP5.80
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-[(6-methyl-1H-benzimidazol-2-yl)amino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-[(6-methyl-1H-benzimidazol-2-yl)amino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate (CID 127042876) is tert-butyl (3S,4S)-3-[(6-methyl-1H-benzimidazol-2-yl)amino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-[(6-methyl-1H-benzimidazol-2-yl)amino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-[(6-methyl-1H-benzimidazol-2-yl)amino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate is Cc1ccc2nc(N[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3OC(=O)c3ccc(-c4ccccc4)cc3)[nH]c2c1.
What is the InChIKey of tert-butyl (3S,4S)-3-[(6-methyl-1H-benzimidazol-2-yl)amino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate?
The InChIKey is KWLJBBUJPGJTAB-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H32N4O4/c1-19-10-15-23-24(16-19)32-28(31-23)33-25-17-34(29(36)38-30(2,3)4)18-26(25)37-27(35)22-13-11-21(12-14-22)20-8-6-5-7-9-20/h5-16,25-26H,17-18H2,1-4H3,(H2,31,32,33)/t25-,26-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-[(6-methyl-1H-benzimidazol-2-yl)amino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-[(6-methyl-1H-benzimidazol-2-yl)amino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate has a molecular weight of 512.61 g/mol, XLogP of 5.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-[(6-methyl-1H-benzimidazol-2-yl)amino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 127042876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).