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

C29H29ClN4O5 — CID 72946741

IUPACtert-butyl (3S,4S)-3-[(6-chloro-1H-benzimidazol-2-yl)amino]-4-(3-phenoxybenzoyl)oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](Nc2nc3ccc(Cl)cc3[nH]2)[C@@H](OC(=O)c2cccc(Oc3ccccc3)c2)C1
InChIInChI=1S/C29H29ClN4O5/c1-29(2,3)39-28(36)34-16-24(33-27-31-22-13-12-19(30)15-23(22)32-27)25(17-34)38-26(35)18-8-7-11-21(14-18)37-20-9-5-4-6-10-20/h4-15,24-25H,16-17H2,1-3H3,(H2,31,32,33)/t24-,25-/m0/s1
InChIKeyTZCXLZVWXGESIG-DQEYMECFSA-N
MW549.03 g/mol
LogP6.27
Rot. Bonds6

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

tert-butyl (3S,4S)-3-[(6-chloro-1H-benzimidazol-2-yl)amino]-4-(3-phenoxybenzoyl)oxypyrrolidine-1-carboxylate (PubChem CID 72946741) has the molecular formula C29H29ClN4O5 and a molecular weight of 549.03 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-[(6-chloro-1H-benzimidazol-2-yl)amino]-4-(3-phenoxybenzoyl)oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-[(6-chloro-1H-benzimidazol-2-yl)amino]-4-(3-phenoxybenzoyl)oxypyrrolidine-1-carboxylate
PubChem CID72946741
Molecular FormulaC29H29ClN4O5
Molecular Weight549.03 g/mol
Exact Mass548.18
IUPAC Nametert-butyl (3S,4S)-3-[(6-chloro-1H-benzimidazol-2-yl)amino]-4-(3-phenoxybenzoyl)oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](Nc2nc3ccc(Cl)cc3[nH]2)[C@@H](OC(=O)c2cccc(Oc3ccccc3)c2)C1
InChIInChI=1S/C29H29ClN4O5/c1-29(2,3)39-28(36)34-16-24(33-27-31-22-13-12-19(30)15-23(22)32-27)25(17-34)38-26(35)18-8-7-11-21(14-18)37-20-9-5-4-6-10-20/h4-15,24-25H,16-17H2,1-3H3,(H2,31,32,33)/t24-,25-/m0/s1
InChIKeyTZCXLZVWXGESIG-DQEYMECFSA-N
XLogP6.27
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.03
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-[(6-chloro-1H-benzimidazol-2-yl)amino]-4-(3-phenoxybenzoyl)oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-[(6-chloro-1H-benzimidazol-2-yl)amino]-4-(3-phenoxybenzoyl)oxypyrrolidine-1-carboxylate (CID 72946741) is tert-butyl (3S,4S)-3-[(6-chloro-1H-benzimidazol-2-yl)amino]-4-(3-phenoxybenzoyl)oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-[(6-chloro-1H-benzimidazol-2-yl)amino]-4-(3-phenoxybenzoyl)oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-[(6-chloro-1H-benzimidazol-2-yl)amino]-4-(3-phenoxybenzoyl)oxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](Nc2nc3ccc(Cl)cc3[nH]2)[C@@H](OC(=O)c2cccc(Oc3ccccc3)c2)C1.
What is the InChIKey of tert-butyl (3S,4S)-3-[(6-chloro-1H-benzimidazol-2-yl)amino]-4-(3-phenoxybenzoyl)oxypyrrolidine-1-carboxylate?
The InChIKey is TZCXLZVWXGESIG-DQEYMECFSA-N. The full InChI is InChI=1S/C29H29ClN4O5/c1-29(2,3)39-28(36)34-16-24(33-27-31-22-13-12-19(30)15-23(22)32-27)25(17-34)38-26(35)18-8-7-11-21(14-18)37-20-9-5-4-6-10-20/h4-15,24-25H,16-17H2,1-3H3,(H2,31,32,33)/t24-,25-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-[(6-chloro-1H-benzimidazol-2-yl)amino]-4-(3-phenoxybenzoyl)oxypyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-[(6-chloro-1H-benzimidazol-2-yl)amino]-4-(3-phenoxybenzoyl)oxypyrrolidine-1-carboxylate has a molecular weight of 549.03 g/mol, XLogP of 6.27, 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-chloro-1H-benzimidazol-2-yl)amino]-4-(3-phenoxybenzoyl)oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 72946741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).