tert-butyl 3-[2-[2-amino-3-[(E)-4-(2-amino-5-carbamoyl-7-methoxybenzimidazol-1-yl)but-2-enyl]-6-carbamoylbenzimidazol-4-yl]oxyethyl]azetidine-1-carboxylate

C31H39N9O6 — CID 171430624

IUPACtert-butyl 3-[2-[2-amino-3-[(E)-4-(2-amino-5-carbamoyl-7-methoxybenzimidazol-1-yl)but-2-enyl]-6-carbamoylbenzimidazol-4-yl]oxyethyl]azetidine-1-carboxylate
SMILESCOc1cc(C(N)=O)cc2nc(N)n(C/C=C/Cn3c(N)nc4cc(C(N)=O)cc(OCCC5CN(C(=O)OC(C)(C)C)C5)c43)c12
InChIInChI=1S/C31H39N9O6/c1-31(2,3)46-30(43)38-15-17(16-38)7-10-45-23-14-19(27(33)42)12-21-25(23)40(29(35)37-21)9-6-5-8-39-24-20(36-28(39)34)11-18(26(32)41)13-22(24)44-4/h5-6,11-14,17H,7-10,15-16H2,1-4H3,(H2,32,41)(H2,33,42)(H2,34,36)(H2,35,37)/b6-5+
InChIKeyHCMKSOQNRBZPJU-AATRIKPKSA-N
MW633.71 g/mol
LogP2.65
Rot. Bonds11

About tert-butyl 3-[2-[2-amino-3-[(E)-4-(2-amino-5-carbamoyl-7-methoxybenzimidazol-1-yl)but-2-enyl]-6-carbamoylbenzimidazol-4-yl]oxyethyl]azetidine-1-carboxylate

tert-butyl 3-[2-[2-amino-3-[(E)-4-(2-amino-5-carbamoyl-7-methoxybenzimidazol-1-yl)but-2-enyl]-6-carbamoylbenzimidazol-4-yl]oxyethyl]azetidine-1-carboxylate (PubChem CID 171430624) has the molecular formula C31H39N9O6 and a molecular weight of 633.71 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-amino-3-[(E)-4-(2-amino-5-carbamoyl-7-methoxybenzimidazol-1-yl)but-2-enyl]-6-carbamoylbenzimidazol-4-yl]oxyethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[2-amino-3-[(E)-4-(2-amino-5-carbamoyl-7-methoxybenzimidazol-1-yl)but-2-enyl]-6-carbamoylbenzimidazol-4-yl]oxyethyl]azetidine-1-carboxylate
PubChem CID171430624
Molecular FormulaC31H39N9O6
Molecular Weight633.71 g/mol
Exact Mass633.30
IUPAC Nametert-butyl 3-[2-[2-amino-3-[(E)-4-(2-amino-5-carbamoyl-7-methoxybenzimidazol-1-yl)but-2-enyl]-6-carbamoylbenzimidazol-4-yl]oxyethyl]azetidine-1-carboxylate
SMILESCOc1cc(C(N)=O)cc2nc(N)n(C/C=C/Cn3c(N)nc4cc(C(N)=O)cc(OCCC5CN(C(=O)OC(C)(C)C)C5)c43)c12
InChIInChI=1S/C31H39N9O6/c1-31(2,3)46-30(43)38-15-17(16-38)7-10-45-23-14-19(27(33)42)12-21-25(23)40(29(35)37-21)9-6-5-8-39-24-20(36-28(39)34)11-18(26(32)41)13-22(24)44-4/h5-6,11-14,17H,7-10,15-16H2,1-4H3,(H2,32,41)(H2,33,42)(H2,34,36)(H2,35,37)/b6-5+
InChIKeyHCMKSOQNRBZPJU-AATRIKPKSA-N
XLogP2.65
TPSA221.86 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.71
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-amino-3-[(E)-4-(2-amino-5-carbamoyl-7-methoxybenzimidazol-1-yl)but-2-enyl]-6-carbamoylbenzimidazol-4-yl]oxyethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[2-amino-3-[(E)-4-(2-amino-5-carbamoyl-7-methoxybenzimidazol-1-yl)but-2-enyl]-6-carbamoylbenzimidazol-4-yl]oxyethyl]azetidine-1-carboxylate (CID 171430624) is tert-butyl 3-[2-[2-amino-3-[(E)-4-(2-amino-5-carbamoyl-7-methoxybenzimidazol-1-yl)but-2-enyl]-6-carbamoylbenzimidazol-4-yl]oxyethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[2-amino-3-[(E)-4-(2-amino-5-carbamoyl-7-methoxybenzimidazol-1-yl)but-2-enyl]-6-carbamoylbenzimidazol-4-yl]oxyethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[2-amino-3-[(E)-4-(2-amino-5-carbamoyl-7-methoxybenzimidazol-1-yl)but-2-enyl]-6-carbamoylbenzimidazol-4-yl]oxyethyl]azetidine-1-carboxylate is COc1cc(C(N)=O)cc2nc(N)n(C/C=C/Cn3c(N)nc4cc(C(N)=O)cc(OCCC5CN(C(=O)OC(C)(C)C)C5)c43)c12.
What is the InChIKey of tert-butyl 3-[2-[2-amino-3-[(E)-4-(2-amino-5-carbamoyl-7-methoxybenzimidazol-1-yl)but-2-enyl]-6-carbamoylbenzimidazol-4-yl]oxyethyl]azetidine-1-carboxylate?
The InChIKey is HCMKSOQNRBZPJU-AATRIKPKSA-N. The full InChI is InChI=1S/C31H39N9O6/c1-31(2,3)46-30(43)38-15-17(16-38)7-10-45-23-14-19(27(33)42)12-21-25(23)40(29(35)37-21)9-6-5-8-39-24-20(36-28(39)34)11-18(26(32)41)13-22(24)44-4/h5-6,11-14,17H,7-10,15-16H2,1-4H3,(H2,32,41)(H2,33,42)(H2,34,36)(H2,35,37)/b6-5+.
What are the key properties of tert-butyl 3-[2-[2-amino-3-[(E)-4-(2-amino-5-carbamoyl-7-methoxybenzimidazol-1-yl)but-2-enyl]-6-carbamoylbenzimidazol-4-yl]oxyethyl]azetidine-1-carboxylate?
tert-butyl 3-[2-[2-amino-3-[(E)-4-(2-amino-5-carbamoyl-7-methoxybenzimidazol-1-yl)but-2-enyl]-6-carbamoylbenzimidazol-4-yl]oxyethyl]azetidine-1-carboxylate has a molecular weight of 633.71 g/mol, XLogP of 2.65, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[2-amino-3-[(E)-4-(2-amino-5-carbamoyl-7-methoxybenzimidazol-1-yl)but-2-enyl]-6-carbamoylbenzimidazol-4-yl]oxyethyl]azetidine-1-carboxylate is sourced from PubChem (CID 171430624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).