methyl N-[6-butyl-5-[[6-butyl-2-(methoxycarbonylamino)-1H-benzimidazol-5-yl]disulfanyl]-1H-benzimidazol-2-yl]carbamate

C26H32N6O4S2 — CID 13093625

IUPACmethyl N-[6-butyl-5-[[6-butyl-2-(methoxycarbonylamino)-1H-benzimidazol-5-yl]disulfanyl]-1H-benzimidazol-2-yl]carbamate
SMILESCCCCc1cc2[nH]c(NC(=O)OC)nc2cc1SSc1cc2nc(NC(=O)OC)[nH]c2cc1CCCC
InChIInChI=1S/C26H32N6O4S2/c1-5-7-9-15-11-17-19(29-23(27-17)31-25(33)35-3)13-21(15)37-38-22-14-20-18(12-16(22)10-8-6-2)28-24(30-20)32-26(34)36-4/h11-14H,5-10H2,1-4H3,(H2,27,29,31,33)(H2,28,30,32,34)
InChIKeyNWNUAEAWOFICGM-UHFFFAOYSA-N
MW556.71 g/mol
LogP7.28
Rot. Bonds11

About methyl N-[6-butyl-5-[[6-butyl-2-(methoxycarbonylamino)-1H-benzimidazol-5-yl]disulfanyl]-1H-benzimidazol-2-yl]carbamate

methyl N-[6-butyl-5-[[6-butyl-2-(methoxycarbonylamino)-1H-benzimidazol-5-yl]disulfanyl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 13093625) has the molecular formula C26H32N6O4S2 and a molecular weight of 556.71 g/mol. Its IUPAC name is methyl N-[6-butyl-5-[[6-butyl-2-(methoxycarbonylamino)-1H-benzimidazol-5-yl]disulfanyl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-butyl-5-[[6-butyl-2-(methoxycarbonylamino)-1H-benzimidazol-5-yl]disulfanyl]-1H-benzimidazol-2-yl]carbamate
PubChem CID13093625
Molecular FormulaC26H32N6O4S2
Molecular Weight556.71 g/mol
Exact Mass556.19
IUPAC Namemethyl N-[6-butyl-5-[[6-butyl-2-(methoxycarbonylamino)-1H-benzimidazol-5-yl]disulfanyl]-1H-benzimidazol-2-yl]carbamate
SMILESCCCCc1cc2[nH]c(NC(=O)OC)nc2cc1SSc1cc2nc(NC(=O)OC)[nH]c2cc1CCCC
InChIInChI=1S/C26H32N6O4S2/c1-5-7-9-15-11-17-19(29-23(27-17)31-25(33)35-3)13-21(15)37-38-22-14-20-18(12-16(22)10-8-6-2)28-24(30-20)32-26(34)36-4/h11-14H,5-10H2,1-4H3,(H2,27,29,31,33)(H2,28,30,32,34)
InChIKeyNWNUAEAWOFICGM-UHFFFAOYSA-N
XLogP7.28
TPSA134.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.71
LogP ≤ 57.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[6-butyl-5-[[6-butyl-2-(methoxycarbonylamino)-1H-benzimidazol-5-yl]disulfanyl]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-butyl-5-[[6-butyl-2-(methoxycarbonylamino)-1H-benzimidazol-5-yl]disulfanyl]-1H-benzimidazol-2-yl]carbamate (CID 13093625) is methyl N-[6-butyl-5-[[6-butyl-2-(methoxycarbonylamino)-1H-benzimidazol-5-yl]disulfanyl]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-butyl-5-[[6-butyl-2-(methoxycarbonylamino)-1H-benzimidazol-5-yl]disulfanyl]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-butyl-5-[[6-butyl-2-(methoxycarbonylamino)-1H-benzimidazol-5-yl]disulfanyl]-1H-benzimidazol-2-yl]carbamate is CCCCc1cc2[nH]c(NC(=O)OC)nc2cc1SSc1cc2nc(NC(=O)OC)[nH]c2cc1CCCC.
What is the InChIKey of methyl N-[6-butyl-5-[[6-butyl-2-(methoxycarbonylamino)-1H-benzimidazol-5-yl]disulfanyl]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is NWNUAEAWOFICGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O4S2/c1-5-7-9-15-11-17-19(29-23(27-17)31-25(33)35-3)13-21(15)37-38-22-14-20-18(12-16(22)10-8-6-2)28-24(30-20)32-26(34)36-4/h11-14H,5-10H2,1-4H3,(H2,27,29,31,33)(H2,28,30,32,34).
What are the key properties of methyl N-[6-butyl-5-[[6-butyl-2-(methoxycarbonylamino)-1H-benzimidazol-5-yl]disulfanyl]-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-butyl-5-[[6-butyl-2-(methoxycarbonylamino)-1H-benzimidazol-5-yl]disulfanyl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 556.71 g/mol, XLogP of 7.28, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-butyl-5-[[6-butyl-2-(methoxycarbonylamino)-1H-benzimidazol-5-yl]disulfanyl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 13093625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).