N-[(5Z)-3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2,2-dimethylbutanoylamino)-3-(2,4-dimethylphenyl)-1H-pyrrol-2-yl]imino]-4-(2,4-dimethylphenyl)pyrrol-2-yl]-2-ethylhexanamide

C52H55N7O2S2 — CID 137006704

IUPACN-[(5Z)-3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2,2-dimethylbutanoylamino)-3-(2,4-dimethylphenyl)-1H-pyrrol-2-yl]imino]-4-(2,4-dimethylphenyl)pyrrol-2-yl]-2-ethylhexanamide
SMILESCCCCC(CC)C(=O)NC1=N/C(=N\c2[nH]c(NC(=O)C(C)(C)CC)c(-c3nc4ccccc4s3)c2-c2ccc(C)cc2C)C(c2ccc(C)cc2C)=C1c1nc2ccccc2s1
InChIInChI=1S/C52H55N7O2S2/c1-10-13-18-33(11-2)48(60)58-46-42(49-53-36-19-14-16-21-38(36)62-49)40(34-25-23-29(4)27-31(34)6)44(56-46)55-45-41(35-26-24-30(5)28-32(35)7)43(47(57-45)59-51(61)52(8,9)12-3)50-54-37-20-15-17-22-39(37)63-50/h14-17,19-28,33,57H,10-13,18H2,1-9H3,(H,59,61)(H,55,56,58,60)
InChIKeyDJYBEWHIVOIBBN-UHFFFAOYSA-N
MW874.19 g/mol
LogP13.56
Rot. Bonds13

About N-[(5Z)-3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2,2-dimethylbutanoylamino)-3-(2,4-dimethylphenyl)-1H-pyrrol-2-yl]imino]-4-(2,4-dimethylphenyl)pyrrol-2-yl]-2-ethylhexanamide

N-[(5Z)-3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2,2-dimethylbutanoylamino)-3-(2,4-dimethylphenyl)-1H-pyrrol-2-yl]imino]-4-(2,4-dimethylphenyl)pyrrol-2-yl]-2-ethylhexanamide (PubChem CID 137006704) has the molecular formula C52H55N7O2S2 and a molecular weight of 874.19 g/mol. Its IUPAC name is N-[(5Z)-3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2,2-dimethylbutanoylamino)-3-(2,4-dimethylphenyl)-1H-pyrrol-2-yl]imino]-4-(2,4-dimethylphenyl)pyrrol-2-yl]-2-ethylhexanamide.

Molecular Properties

Compound NameN-[(5Z)-3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2,2-dimethylbutanoylamino)-3-(2,4-dimethylphenyl)-1H-pyrrol-2-yl]imino]-4-(2,4-dimethylphenyl)pyrrol-2-yl]-2-ethylhexanamide
PubChem CID137006704
Molecular FormulaC52H55N7O2S2
Molecular Weight874.19 g/mol
Exact Mass873.39
IUPAC NameN-[(5Z)-3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2,2-dimethylbutanoylamino)-3-(2,4-dimethylphenyl)-1H-pyrrol-2-yl]imino]-4-(2,4-dimethylphenyl)pyrrol-2-yl]-2-ethylhexanamide
SMILESCCCCC(CC)C(=O)NC1=N/C(=N\c2[nH]c(NC(=O)C(C)(C)CC)c(-c3nc4ccccc4s3)c2-c2ccc(C)cc2C)C(c2ccc(C)cc2C)=C1c1nc2ccccc2s1
InChIInChI=1S/C52H55N7O2S2/c1-10-13-18-33(11-2)48(60)58-46-42(49-53-36-19-14-16-21-38(36)62-49)40(34-25-23-29(4)27-31(34)6)44(56-46)55-45-41(35-26-24-30(5)28-32(35)7)43(47(57-45)59-51(61)52(8,9)12-3)50-54-37-20-15-17-22-39(37)63-50/h14-17,19-28,33,57H,10-13,18H2,1-9H3,(H,59,61)(H,55,56,58,60)
InChIKeyDJYBEWHIVOIBBN-UHFFFAOYSA-N
XLogP13.56
TPSA124.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.19
LogP ≤ 513.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[(5Z)-3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2,2-dimethylbutanoylamino)-3-(2,4-dimethylphenyl)-1H-pyrrol-2-yl]imino]-4-(2,4-dimethylphenyl)pyrrol-2-yl]-2-ethylhexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(5Z)-3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2,2-dimethylbutanoylamino)-3-(2,4-dimethylphenyl)-1H-pyrrol-2-yl]imino]-4-(2,4-dimethylphenyl)pyrrol-2-yl]-2-ethylhexanamide?
The IUPAC name of N-[(5Z)-3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2,2-dimethylbutanoylamino)-3-(2,4-dimethylphenyl)-1H-pyrrol-2-yl]imino]-4-(2,4-dimethylphenyl)pyrrol-2-yl]-2-ethylhexanamide (CID 137006704) is N-[(5Z)-3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2,2-dimethylbutanoylamino)-3-(2,4-dimethylphenyl)-1H-pyrrol-2-yl]imino]-4-(2,4-dimethylphenyl)pyrrol-2-yl]-2-ethylhexanamide.
What is the SMILES notation for N-[(5Z)-3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2,2-dimethylbutanoylamino)-3-(2,4-dimethylphenyl)-1H-pyrrol-2-yl]imino]-4-(2,4-dimethylphenyl)pyrrol-2-yl]-2-ethylhexanamide?
The canonical SMILES for N-[(5Z)-3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2,2-dimethylbutanoylamino)-3-(2,4-dimethylphenyl)-1H-pyrrol-2-yl]imino]-4-(2,4-dimethylphenyl)pyrrol-2-yl]-2-ethylhexanamide is CCCCC(CC)C(=O)NC1=N/C(=N\c2[nH]c(NC(=O)C(C)(C)CC)c(-c3nc4ccccc4s3)c2-c2ccc(C)cc2C)C(c2ccc(C)cc2C)=C1c1nc2ccccc2s1.
What is the InChIKey of N-[(5Z)-3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2,2-dimethylbutanoylamino)-3-(2,4-dimethylphenyl)-1H-pyrrol-2-yl]imino]-4-(2,4-dimethylphenyl)pyrrol-2-yl]-2-ethylhexanamide?
The InChIKey is DJYBEWHIVOIBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H55N7O2S2/c1-10-13-18-33(11-2)48(60)58-46-42(49-53-36-19-14-16-21-38(36)62-49)40(34-25-23-29(4)27-31(34)6)44(56-46)55-45-41(35-26-24-30(5)28-32(35)7)43(47(57-45)59-51(61)52(8,9)12-3)50-54-37-20-15-17-22-39(37)63-50/h14-17,19-28,33,57H,10-13,18H2,1-9H3,(H,59,61)(H,55,56,58,60).
What are the key properties of N-[(5Z)-3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2,2-dimethylbutanoylamino)-3-(2,4-dimethylphenyl)-1H-pyrrol-2-yl]imino]-4-(2,4-dimethylphenyl)pyrrol-2-yl]-2-ethylhexanamide?
N-[(5Z)-3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2,2-dimethylbutanoylamino)-3-(2,4-dimethylphenyl)-1H-pyrrol-2-yl]imino]-4-(2,4-dimethylphenyl)pyrrol-2-yl]-2-ethylhexanamide has a molecular weight of 874.19 g/mol, XLogP of 13.56, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5Z)-3-(1,3-benzothiazol-2-yl)-5-[[4-(1,3-benzothiazol-2-yl)-5-(2,2-dimethylbutanoylamino)-3-(2,4-dimethylphenyl)-1H-pyrrol-2-yl]imino]-4-(2,4-dimethylphenyl)pyrrol-2-yl]-2-ethylhexanamide is sourced from PubChem (CID 137006704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).