tert-butyl 4-[2-[5-[3-(hydroxymethyl)-5-[2-[5-[3-(hydroxymethyl)phenyl]-2-oxo-1H-pyridin-3-yl]-6-piperazin-1-yl-3H-benzimidazol-5-yl]phenyl]-2-methoxy-3-pyridinyl]-1H-benzimidazol-5-yl]piperazine-1-carboxylate

C52H54N10O6 — CID 137308050

IUPACtert-butyl 4-[2-[5-[3-(hydroxymethyl)-5-[2-[5-[3-(hydroxymethyl)phenyl]-2-oxo-1H-pyridin-3-yl]-6-piperazin-1-yl-3H-benzimidazol-5-yl]phenyl]-2-methoxy-3-pyridinyl]-1H-benzimidazol-5-yl]piperazine-1-carboxylate
SMILESCOc1ncc(-c2cc(CO)cc(-c3cc4[nH]c(-c5cc(-c6cccc(CO)c6)c[nH]c5=O)nc4cc3N3CCNCC3)c2)cc1-c1nc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2[nH]1
InChIInChI=1S/C52H54N10O6/c1-52(2,3)68-51(66)62-16-14-60(15-17-62)38-8-9-42-43(24-38)57-48(56-42)41-23-37(28-55-50(41)67-4)34-19-32(30-64)20-35(21-34)39-25-44-45(26-46(39)61-12-10-53-11-13-61)59-47(58-44)40-22-36(27-54-49(40)65)33-7-5-6-31(18-33)29-63/h5-9,18-28,53,63-64H,10-17,29-30H2,1-4H3,(H,54,65)(H,56,57)(H,58,59)
InChIKeyNMVPXMKYURJHEQ-UHFFFAOYSA-N
MW915.07 g/mol
LogP7.32
Rot. Bonds10

About tert-butyl 4-[2-[5-[3-(hydroxymethyl)-5-[2-[5-[3-(hydroxymethyl)phenyl]-2-oxo-1H-pyridin-3-yl]-6-piperazin-1-yl-3H-benzimidazol-5-yl]phenyl]-2-methoxy-3-pyridinyl]-1H-benzimidazol-5-yl]piperazine-1-carboxylate

tert-butyl 4-[2-[5-[3-(hydroxymethyl)-5-[2-[5-[3-(hydroxymethyl)phenyl]-2-oxo-1H-pyridin-3-yl]-6-piperazin-1-yl-3H-benzimidazol-5-yl]phenyl]-2-methoxy-3-pyridinyl]-1H-benzimidazol-5-yl]piperazine-1-carboxylate (PubChem CID 137308050) has the molecular formula C52H54N10O6 and a molecular weight of 915.07 g/mol. Its IUPAC name is tert-butyl 4-[2-[5-[3-(hydroxymethyl)-5-[2-[5-[3-(hydroxymethyl)phenyl]-2-oxo-1H-pyridin-3-yl]-6-piperazin-1-yl-3H-benzimidazol-5-yl]phenyl]-2-methoxy-3-pyridinyl]-1H-benzimidazol-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[5-[3-(hydroxymethyl)-5-[2-[5-[3-(hydroxymethyl)phenyl]-2-oxo-1H-pyridin-3-yl]-6-piperazin-1-yl-3H-benzimidazol-5-yl]phenyl]-2-methoxy-3-pyridinyl]-1H-benzimidazol-5-yl]piperazine-1-carboxylate
PubChem CID137308050
Molecular FormulaC52H54N10O6
Molecular Weight915.07 g/mol
Exact Mass914.42
IUPAC Nametert-butyl 4-[2-[5-[3-(hydroxymethyl)-5-[2-[5-[3-(hydroxymethyl)phenyl]-2-oxo-1H-pyridin-3-yl]-6-piperazin-1-yl-3H-benzimidazol-5-yl]phenyl]-2-methoxy-3-pyridinyl]-1H-benzimidazol-5-yl]piperazine-1-carboxylate
SMILESCOc1ncc(-c2cc(CO)cc(-c3cc4[nH]c(-c5cc(-c6cccc(CO)c6)c[nH]c5=O)nc4cc3N3CCNCC3)c2)cc1-c1nc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2[nH]1
InChIInChI=1S/C52H54N10O6/c1-52(2,3)68-51(66)62-16-14-60(15-17-62)38-8-9-42-43(24-38)57-48(56-42)41-23-37(28-55-50(41)67-4)34-19-32(30-64)20-35(21-34)39-25-44-45(26-46(39)61-12-10-53-11-13-61)59-47(58-44)40-22-36(27-54-49(40)65)33-7-5-6-31(18-33)29-63/h5-9,18-28,53,63-64H,10-17,29-30H2,1-4H3,(H,54,65)(H,56,57)(H,58,59)
InChIKeyNMVPXMKYURJHEQ-UHFFFAOYSA-N
XLogP7.32
TPSA200.85 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500915.07
LogP ≤ 57.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 4-[2-[5-[3-(hydroxymethyl)-5-[2-[5-[3-(hydroxymethyl)phenyl]-2-oxo-1H-pyridin-3-yl]-6-piperazin-1-yl-3H-benzimidazol-5-yl]phenyl]-2-methoxy-3-pyridinyl]-1H-benzimidazol-5-yl]piperazine-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 4-[2-[5-[3-(hydroxymethyl)-5-[2-[5-[3-(hydroxymethyl)phenyl]-2-oxo-1H-pyridin-3-yl]-6-piperazin-1-yl-3H-benzimidazol-5-yl]phenyl]-2-methoxy-3-pyridinyl]-1H-benzimidazol-5-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[5-[3-(hydroxymethyl)-5-[2-[5-[3-(hydroxymethyl)phenyl]-2-oxo-1H-pyridin-3-yl]-6-piperazin-1-yl-3H-benzimidazol-5-yl]phenyl]-2-methoxy-3-pyridinyl]-1H-benzimidazol-5-yl]piperazine-1-carboxylate (CID 137308050) is tert-butyl 4-[2-[5-[3-(hydroxymethyl)-5-[2-[5-[3-(hydroxymethyl)phenyl]-2-oxo-1H-pyridin-3-yl]-6-piperazin-1-yl-3H-benzimidazol-5-yl]phenyl]-2-methoxy-3-pyridinyl]-1H-benzimidazol-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[5-[3-(hydroxymethyl)-5-[2-[5-[3-(hydroxymethyl)phenyl]-2-oxo-1H-pyridin-3-yl]-6-piperazin-1-yl-3H-benzimidazol-5-yl]phenyl]-2-methoxy-3-pyridinyl]-1H-benzimidazol-5-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[5-[3-(hydroxymethyl)-5-[2-[5-[3-(hydroxymethyl)phenyl]-2-oxo-1H-pyridin-3-yl]-6-piperazin-1-yl-3H-benzimidazol-5-yl]phenyl]-2-methoxy-3-pyridinyl]-1H-benzimidazol-5-yl]piperazine-1-carboxylate is COc1ncc(-c2cc(CO)cc(-c3cc4[nH]c(-c5cc(-c6cccc(CO)c6)c[nH]c5=O)nc4cc3N3CCNCC3)c2)cc1-c1nc2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2[nH]1.
What is the InChIKey of tert-butyl 4-[2-[5-[3-(hydroxymethyl)-5-[2-[5-[3-(hydroxymethyl)phenyl]-2-oxo-1H-pyridin-3-yl]-6-piperazin-1-yl-3H-benzimidazol-5-yl]phenyl]-2-methoxy-3-pyridinyl]-1H-benzimidazol-5-yl]piperazine-1-carboxylate?
The InChIKey is NMVPXMKYURJHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H54N10O6/c1-52(2,3)68-51(66)62-16-14-60(15-17-62)38-8-9-42-43(24-38)57-48(56-42)41-23-37(28-55-50(41)67-4)34-19-32(30-64)20-35(21-34)39-25-44-45(26-46(39)61-12-10-53-11-13-61)59-47(58-44)40-22-36(27-54-49(40)65)33-7-5-6-31(18-33)29-63/h5-9,18-28,53,63-64H,10-17,29-30H2,1-4H3,(H,54,65)(H,56,57)(H,58,59).
What are the key properties of tert-butyl 4-[2-[5-[3-(hydroxymethyl)-5-[2-[5-[3-(hydroxymethyl)phenyl]-2-oxo-1H-pyridin-3-yl]-6-piperazin-1-yl-3H-benzimidazol-5-yl]phenyl]-2-methoxy-3-pyridinyl]-1H-benzimidazol-5-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-[5-[3-(hydroxymethyl)-5-[2-[5-[3-(hydroxymethyl)phenyl]-2-oxo-1H-pyridin-3-yl]-6-piperazin-1-yl-3H-benzimidazol-5-yl]phenyl]-2-methoxy-3-pyridinyl]-1H-benzimidazol-5-yl]piperazine-1-carboxylate has a molecular weight of 915.07 g/mol, XLogP of 7.32, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[5-[3-(hydroxymethyl)-5-[2-[5-[3-(hydroxymethyl)phenyl]-2-oxo-1H-pyridin-3-yl]-6-piperazin-1-yl-3H-benzimidazol-5-yl]phenyl]-2-methoxy-3-pyridinyl]-1H-benzimidazol-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 137308050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).