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

C30H32N4O5 — CID 72946737

IUPACtert-butyl (3S,4S)-3-[(6-methoxy-1H-benzimidazol-2-yl)amino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate
SMILESCOc1ccc2nc(N[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3OC(=O)c3ccc(-c4ccccc4)cc3)[nH]c2c1
InChIInChI=1S/C30H32N4O5/c1-30(2,3)39-29(36)34-17-25(33-28-31-23-15-14-22(37-4)16-24(23)32-28)26(18-34)38-27(35)21-12-10-20(11-13-21)19-8-6-5-7-9-19/h5-16,25-26H,17-18H2,1-4H3,(H2,31,32,33)/t25-,26-/m0/s1
InChIKeyQISXYXTUQWAAJT-UIOOFZCWSA-N
MW528.61 g/mol
LogP5.50
Rot. Bonds6

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

tert-butyl (3S,4S)-3-[(6-methoxy-1H-benzimidazol-2-yl)amino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate (PubChem CID 72946737) has the molecular formula C30H32N4O5 and a molecular weight of 528.61 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-[(6-methoxy-1H-benzimidazol-2-yl)amino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-[(6-methoxy-1H-benzimidazol-2-yl)amino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate
PubChem CID72946737
Molecular FormulaC30H32N4O5
Molecular Weight528.61 g/mol
Exact Mass528.24
IUPAC Nametert-butyl (3S,4S)-3-[(6-methoxy-1H-benzimidazol-2-yl)amino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate
SMILESCOc1ccc2nc(N[C@H]3CN(C(=O)OC(C)(C)C)C[C@@H]3OC(=O)c3ccc(-c4ccccc4)cc3)[nH]c2c1
InChIInChI=1S/C30H32N4O5/c1-30(2,3)39-29(36)34-17-25(33-28-31-23-15-14-22(37-4)16-24(23)32-28)26(18-34)38-27(35)21-12-10-20(11-13-21)19-8-6-5-7-9-19/h5-16,25-26H,17-18H2,1-4H3,(H2,31,32,33)/t25-,26-/m0/s1
InChIKeyQISXYXTUQWAAJT-UIOOFZCWSA-N
XLogP5.50
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.61
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-[(6-methoxy-1H-benzimidazol-2-yl)amino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-[(6-methoxy-1H-benzimidazol-2-yl)amino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate (CID 72946737) is tert-butyl (3S,4S)-3-[(6-methoxy-1H-benzimidazol-2-yl)amino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-[(6-methoxy-1H-benzimidazol-2-yl)amino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-[(6-methoxy-1H-benzimidazol-2-yl)amino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate is COc1ccc2nc(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-methoxy-1H-benzimidazol-2-yl)amino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate?
The InChIKey is QISXYXTUQWAAJT-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H32N4O5/c1-30(2,3)39-29(36)34-17-25(33-28-31-23-15-14-22(37-4)16-24(23)32-28)26(18-34)38-27(35)21-12-10-20(11-13-21)19-8-6-5-7-9-19/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-methoxy-1H-benzimidazol-2-yl)amino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-[(6-methoxy-1H-benzimidazol-2-yl)amino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate has a molecular weight of 528.61 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-[(6-methoxy-1H-benzimidazol-2-yl)amino]-4-(4-phenylbenzoyl)oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 72946737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).