4-[8-(2-aminoethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazol-2-yl]-N-[2-[2-[[4-[8-(2-aminoethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazol-2-yl]benzoyl]amino]ethyldisulfanyl]ethyl]benzamide

C40H38N8O4S2 — CID 121267312

IUPAC4-[8-(2-aminoethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazol-2-yl]-N-[2-[2-[[4-[8-(2-aminoethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazol-2-yl]benzoyl]amino]ethyldisulfanyl]ethyl]benzamide
SMILESNCCc1c[nH]c2ccc3oc(-c4ccc(C(=O)NCCSSCCNC(=O)c5ccc(-c6nc7c(ccc8[nH]cc(CCN)c87)o6)cc5)cc4)nc3c12
InChIInChI=1S/C40H38N8O4S2/c41-15-13-27-21-45-29-9-11-31-35(33(27)29)47-39(51-31)25-5-1-23(2-6-25)37(49)43-17-19-53-54-20-18-44-38(50)24-3-7-26(8-4-24)40-48-36-32(52-40)12-10-30-34(36)28(14-16-42)22-46-30/h1-12,21-22,45-46H,13-20,41-42H2,(H,43,49)(H,44,50)
InChIKeyBYYNOHATQSISSX-UHFFFAOYSA-N
MW758.93 g/mol
LogP6.81
Rot. Bonds15

About 4-[8-(2-aminoethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazol-2-yl]-N-[2-[2-[[4-[8-(2-aminoethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazol-2-yl]benzoyl]amino]ethyldisulfanyl]ethyl]benzamide

4-[8-(2-aminoethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazol-2-yl]-N-[2-[2-[[4-[8-(2-aminoethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazol-2-yl]benzoyl]amino]ethyldisulfanyl]ethyl]benzamide (PubChem CID 121267312) has the molecular formula C40H38N8O4S2 and a molecular weight of 758.93 g/mol. Its IUPAC name is 4-[8-(2-aminoethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazol-2-yl]-N-[2-[2-[[4-[8-(2-aminoethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazol-2-yl]benzoyl]amino]ethyldisulfanyl]ethyl]benzamide.

Molecular Properties

Compound Name4-[8-(2-aminoethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazol-2-yl]-N-[2-[2-[[4-[8-(2-aminoethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazol-2-yl]benzoyl]amino]ethyldisulfanyl]ethyl]benzamide
PubChem CID121267312
Molecular FormulaC40H38N8O4S2
Molecular Weight758.93 g/mol
Exact Mass758.25
IUPAC Name4-[8-(2-aminoethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazol-2-yl]-N-[2-[2-[[4-[8-(2-aminoethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazol-2-yl]benzoyl]amino]ethyldisulfanyl]ethyl]benzamide
SMILESNCCc1c[nH]c2ccc3oc(-c4ccc(C(=O)NCCSSCCNC(=O)c5ccc(-c6nc7c(ccc8[nH]cc(CCN)c87)o6)cc5)cc4)nc3c12
InChIInChI=1S/C40H38N8O4S2/c41-15-13-27-21-45-29-9-11-31-35(33(27)29)47-39(51-31)25-5-1-23(2-6-25)37(49)43-17-19-53-54-20-18-44-38(50)24-3-7-26(8-4-24)40-48-36-32(52-40)12-10-30-34(36)28(14-16-42)22-46-30/h1-12,21-22,45-46H,13-20,41-42H2,(H,43,49)(H,44,50)
InChIKeyBYYNOHATQSISSX-UHFFFAOYSA-N
XLogP6.81
TPSA193.88 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.93
LogP ≤ 56.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[8-(2-aminoethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazol-2-yl]-N-[2-[2-[[4-[8-(2-aminoethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazol-2-yl]benzoyl]amino]ethyldisulfanyl]ethyl]benzamide with MolForge

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Related Compounds

4-[8-[2-(methylamino)ethyl]-6H-pyrrolo[3,2-e][1,3]benzoxazol-2-yl]benzoic acid
CID 121326829
tert-butyl N-[2-(2-methyl-6H-pyrrolo[3,2-e][1,3]benzoxazol-8-yl)ethyl]carbamate
CID 168946781
3-(2-aminoethyl)-N-[2-[4-(dimethylamino)phenyl]ethyl]-1H-indole-5-carboxamide
CID 14326601
2-[[(3S)-3-[[[(5S)-5-[[[(5S)-5-(methylamino)-2,4-dioxohexyl]amino]methylamino]-2,4-dioxohexyl]amino]methylamino]-2-oxobutyl]amino]-3-[2-[4-[[(2S)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]-6H-pyrrolo[3,2-e][1,3]benzoxazol-8-yl]propanoic acid
CID 118907941
1-(2-aminoethyl)-9-methyl-3H-pyrano[3,2-e]indol-7-one
CID 24994402
N-[[5-[3-(2-aminoethyl)-1H-indol-5-yl]-1,2,4-oxadiazol-3-yl]methyl]acetamide
CID 10063319
2-(4-fluoro-5-methyl-1H-indol-3-yl)ethanamine
CID 15274380
N-(2-aminoethyl)-4-[10,15,20-tris[4-(2-aminoethylcarbamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzamide
CID 135430515
1-N,4-N-bis(2-aminoethyl)benzene-1,4-dicarboxamide
CID 58098446
1-N,4-N-bis[2-(1H-indol-3-yl)ethyl]benzene-1,4-dicarboxamide
CID 42988811
N-[2-(4-fluoro-1H-indol-3-yl)ethyl]-3,5-bis(hydroxymethyl)benzamide
CID 167960853
N-(4-benzo[e][1,3]benzoxazol-2-ylphenyl)-4-methylbenzamide
CID 1047427

Frequently Asked Questions

What is the IUPAC name of 4-[8-(2-aminoethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazol-2-yl]-N-[2-[2-[[4-[8-(2-aminoethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazol-2-yl]benzoyl]amino]ethyldisulfanyl]ethyl]benzamide?
The IUPAC name of 4-[8-(2-aminoethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazol-2-yl]-N-[2-[2-[[4-[8-(2-aminoethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazol-2-yl]benzoyl]amino]ethyldisulfanyl]ethyl]benzamide (CID 121267312) is 4-[8-(2-aminoethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazol-2-yl]-N-[2-[2-[[4-[8-(2-aminoethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazol-2-yl]benzoyl]amino]ethyldisulfanyl]ethyl]benzamide.
What is the SMILES notation for 4-[8-(2-aminoethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazol-2-yl]-N-[2-[2-[[4-[8-(2-aminoethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazol-2-yl]benzoyl]amino]ethyldisulfanyl]ethyl]benzamide?
The canonical SMILES for 4-[8-(2-aminoethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazol-2-yl]-N-[2-[2-[[4-[8-(2-aminoethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazol-2-yl]benzoyl]amino]ethyldisulfanyl]ethyl]benzamide is NCCc1c[nH]c2ccc3oc(-c4ccc(C(=O)NCCSSCCNC(=O)c5ccc(-c6nc7c(ccc8[nH]cc(CCN)c87)o6)cc5)cc4)nc3c12.
What is the InChIKey of 4-[8-(2-aminoethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazol-2-yl]-N-[2-[2-[[4-[8-(2-aminoethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazol-2-yl]benzoyl]amino]ethyldisulfanyl]ethyl]benzamide?
The InChIKey is BYYNOHATQSISSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N8O4S2/c41-15-13-27-21-45-29-9-11-31-35(33(27)29)47-39(51-31)25-5-1-23(2-6-25)37(49)43-17-19-53-54-20-18-44-38(50)24-3-7-26(8-4-24)40-48-36-32(52-40)12-10-30-34(36)28(14-16-42)22-46-30/h1-12,21-22,45-46H,13-20,41-42H2,(H,43,49)(H,44,50).
What are the key properties of 4-[8-(2-aminoethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazol-2-yl]-N-[2-[2-[[4-[8-(2-aminoethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazol-2-yl]benzoyl]amino]ethyldisulfanyl]ethyl]benzamide?
4-[8-(2-aminoethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazol-2-yl]-N-[2-[2-[[4-[8-(2-aminoethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazol-2-yl]benzoyl]amino]ethyldisulfanyl]ethyl]benzamide has a molecular weight of 758.93 g/mol, XLogP of 6.81, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(2-aminoethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazol-2-yl]-N-[2-[2-[[4-[8-(2-aminoethyl)-6H-pyrrolo[3,2-e][1,3]benzoxazol-2-yl]benzoyl]amino]ethyldisulfanyl]ethyl]benzamide is sourced from PubChem (CID 121267312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).