tert-butyl N-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]carbamate

C43H53N13O8 — CID 164887458

IUPACtert-butyl N-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]carbamate
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCNC(=O)OC(C)(C)C)c21
InChIInChI=1S/C43H53N13O8/c1-9-55-30(18-24(3)51-55)38(59)49-40-47-28-20-26(36(44)57)22-32(62-8)34(28)53(40)15-11-12-16-54-35-29(48-41(54)50-39(60)31-19-25(4)52-56(31)10-2)21-27(37(45)58)23-33(35)63-17-13-14-46-42(61)64-43(5,6)7/h11-12,18-23H,9-10,13-17H2,1-8H3,(H2,44,57)(H2,45,58)(H,46,61)(H,47,49,59)(H,48,50,60)/b12-11+
InChIKeyPIYRZERUGHECIE-VAWYXSNFSA-N
MW879.98 g/mol
LogP4.70
Rot. Bonds18

About tert-butyl N-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]carbamate

tert-butyl N-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]carbamate (PubChem CID 164887458) has the molecular formula C43H53N13O8 and a molecular weight of 879.98 g/mol. Its IUPAC name is tert-butyl N-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]carbamate
PubChem CID164887458
Molecular FormulaC43H53N13O8
Molecular Weight879.98 g/mol
Exact Mass879.41
IUPAC Nametert-butyl N-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]carbamate
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCNC(=O)OC(C)(C)C)c21
InChIInChI=1S/C43H53N13O8/c1-9-55-30(18-24(3)51-55)38(59)49-40-47-28-20-26(36(44)57)22-32(62-8)34(28)53(40)15-11-12-16-54-35-29(48-41(54)50-39(60)31-19-25(4)52-56(31)10-2)21-27(37(45)58)23-33(35)63-17-13-14-46-42(61)64-43(5,6)7/h11-12,18-23H,9-10,13-17H2,1-8H3,(H2,44,57)(H2,45,58)(H,46,61)(H,47,49,59)(H,48,50,60)/b12-11+
InChIKeyPIYRZERUGHECIE-VAWYXSNFSA-N
XLogP4.70
TPSA272.45 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.98
LogP ≤ 54.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]carbamate (CID 164887458) is tert-butyl N-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]carbamate is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCNC(=O)OC(C)(C)C)c21.
What is the InChIKey of tert-butyl N-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]carbamate?
The InChIKey is PIYRZERUGHECIE-VAWYXSNFSA-N. The full InChI is InChI=1S/C43H53N13O8/c1-9-55-30(18-24(3)51-55)38(59)49-40-47-28-20-26(36(44)57)22-32(62-8)34(28)53(40)15-11-12-16-54-35-29(48-41(54)50-39(60)31-19-25(4)52-56(31)10-2)21-27(37(45)58)23-33(35)63-17-13-14-46-42(61)64-43(5,6)7/h11-12,18-23H,9-10,13-17H2,1-8H3,(H2,44,57)(H2,45,58)(H,46,61)(H,47,49,59)(H,48,50,60)/b12-11+.
What are the key properties of tert-butyl N-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]carbamate?
tert-butyl N-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]carbamate has a molecular weight of 879.98 g/mol, XLogP of 4.70, 18 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]carbamate is sourced from PubChem (CID 164887458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).