2-[4-[(E)-2-[6-[2-[2-[[3a-[(E)-2-[4-[carboxymethyl(methyl)amino]phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]-N-methylanilino]acetic acid

C52H60N6O8S2 — CID 89210927

IUPAC2-[4-[(E)-2-[6-[2-[2-[[3a-[(E)-2-[4-[carboxymethyl(methyl)amino]phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]-N-methylanilino]acetic acid
SMILESCN(CC(=O)O)c1ccc(/C=C/C23OCCN2c2ccc(C(=O)NCCSSCCNC(=O)c4ccc5c(c4)C(C)(C)C4(/C=C/c6ccc(N(C)CC(=O)O)cc6)OCCN54)cc2C3(C)C)cc1
InChIInChI=1S/C52H60N6O8S2/c1-49(2)41-31-37(11-17-43(41)57-25-27-65-51(49,57)21-19-35-7-13-39(14-8-35)55(5)33-45(59)60)47(63)53-23-29-67-68-30-24-54-48(64)38-12-18-44-42(32-38)50(3,4)52(58(44)26-28-66-52)22-20-36-9-15-40(16-10-36)56(6)34-46(61)62/h7-22,31-32H,23-30,33-34H2,1-6H3,(H,53,63)(H,54,64)(H,59,60)(H,61,62)/b21-19+,22-20+
InChIKeyPZKZWVSWRSPPGB-FLFKKZLDSA-N
MW961.22 g/mol
LogP7.34
Rot. Bonds19

About 2-[4-[(E)-2-[6-[2-[2-[[3a-[(E)-2-[4-[carboxymethyl(methyl)amino]phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]-N-methylanilino]acetic acid

2-[4-[(E)-2-[6-[2-[2-[[3a-[(E)-2-[4-[carboxymethyl(methyl)amino]phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]-N-methylanilino]acetic acid (PubChem CID 89210927) has the molecular formula C52H60N6O8S2 and a molecular weight of 961.22 g/mol. Its IUPAC name is 2-[4-[(E)-2-[6-[2-[2-[[3a-[(E)-2-[4-[carboxymethyl(methyl)amino]phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]-N-methylanilino]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-2-[6-[2-[2-[[3a-[(E)-2-[4-[carboxymethyl(methyl)amino]phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]-N-methylanilino]acetic acid
PubChem CID89210927
Molecular FormulaC52H60N6O8S2
Molecular Weight961.22 g/mol
Exact Mass960.39
IUPAC Name2-[4-[(E)-2-[6-[2-[2-[[3a-[(E)-2-[4-[carboxymethyl(methyl)amino]phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]-N-methylanilino]acetic acid
SMILESCN(CC(=O)O)c1ccc(/C=C/C23OCCN2c2ccc(C(=O)NCCSSCCNC(=O)c4ccc5c(c4)C(C)(C)C4(/C=C/c6ccc(N(C)CC(=O)O)cc6)OCCN54)cc2C3(C)C)cc1
InChIInChI=1S/C52H60N6O8S2/c1-49(2)41-31-37(11-17-43(41)57-25-27-65-51(49,57)21-19-35-7-13-39(14-8-35)55(5)33-45(59)60)47(63)53-23-29-67-68-30-24-54-48(64)38-12-18-44-42(32-38)50(3,4)52(58(44)26-28-66-52)22-20-36-9-15-40(16-10-36)56(6)34-46(61)62/h7-22,31-32H,23-30,33-34H2,1-6H3,(H,53,63)(H,54,64)(H,59,60)(H,61,62)/b21-19+,22-20+
InChIKeyPZKZWVSWRSPPGB-FLFKKZLDSA-N
XLogP7.34
TPSA164.22 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.22
LogP ≤ 57.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 2-[4-[(E)-2-[6-[2-[2-[[3a-[(E)-2-[4-[carboxymethyl(methyl)amino]phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]-N-methylanilino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[6-[2-[2-[[3a-[(E)-2-[4-[carboxymethyl(methyl)amino]phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]-N-methylanilino]acetic acid?
The IUPAC name of 2-[4-[(E)-2-[6-[2-[2-[[3a-[(E)-2-[4-[carboxymethyl(methyl)amino]phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]-N-methylanilino]acetic acid (CID 89210927) is 2-[4-[(E)-2-[6-[2-[2-[[3a-[(E)-2-[4-[carboxymethyl(methyl)amino]phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]-N-methylanilino]acetic acid.
What is the SMILES notation for 2-[4-[(E)-2-[6-[2-[2-[[3a-[(E)-2-[4-[carboxymethyl(methyl)amino]phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]-N-methylanilino]acetic acid?
The canonical SMILES for 2-[4-[(E)-2-[6-[2-[2-[[3a-[(E)-2-[4-[carboxymethyl(methyl)amino]phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]-N-methylanilino]acetic acid is CN(CC(=O)O)c1ccc(/C=C/C23OCCN2c2ccc(C(=O)NCCSSCCNC(=O)c4ccc5c(c4)C(C)(C)C4(/C=C/c6ccc(N(C)CC(=O)O)cc6)OCCN54)cc2C3(C)C)cc1.
What is the InChIKey of 2-[4-[(E)-2-[6-[2-[2-[[3a-[(E)-2-[4-[carboxymethyl(methyl)amino]phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]-N-methylanilino]acetic acid?
The InChIKey is PZKZWVSWRSPPGB-FLFKKZLDSA-N. The full InChI is InChI=1S/C52H60N6O8S2/c1-49(2)41-31-37(11-17-43(41)57-25-27-65-51(49,57)21-19-35-7-13-39(14-8-35)55(5)33-45(59)60)47(63)53-23-29-67-68-30-24-54-48(64)38-12-18-44-42(32-38)50(3,4)52(58(44)26-28-66-52)22-20-36-9-15-40(16-10-36)56(6)34-46(61)62/h7-22,31-32H,23-30,33-34H2,1-6H3,(H,53,63)(H,54,64)(H,59,60)(H,61,62)/b21-19+,22-20+.
What are the key properties of 2-[4-[(E)-2-[6-[2-[2-[[3a-[(E)-2-[4-[carboxymethyl(methyl)amino]phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]-N-methylanilino]acetic acid?
2-[4-[(E)-2-[6-[2-[2-[[3a-[(E)-2-[4-[carboxymethyl(methyl)amino]phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]-N-methylanilino]acetic acid has a molecular weight of 961.22 g/mol, XLogP of 7.34, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-[6-[2-[2-[[3a-[(E)-2-[4-[carboxymethyl(methyl)amino]phenyl]ethenyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbonyl]amino]ethyldisulfanyl]ethylcarbamoyl]-4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl]ethenyl]-N-methylanilino]acetic acid is sourced from PubChem (CID 89210927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).