[2-acetyloxy-3-[4-[3-[(2,3-diacetyloxybenzoyl)amino]propyl-[4-[[(1R)-2-[[(6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxobutanoyl]amino]butylcarbamoyl]phenyl] acetate

C48H56N6O14S — CID 118893111

IUPAC[2-acetyloxy-3-[4-[3-[(2,3-diacetyloxybenzoyl)amino]propyl-[4-[[(1R)-2-[[(6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxobutanoyl]amino]butylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCCCCN(CCCNC(=O)c2cccc(OC(C)=O)c2OC(C)=O)C(=O)CCC(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3CC(C)(C)SC23)c2ccccc2)c1OC(C)=O
InChIInChI=1S/C48H56N6O14S/c1-28(55)65-35-19-12-17-33(41(35)67-30(3)57)43(61)49-23-10-11-25-53(26-14-24-50-44(62)34-18-13-20-36(66-29(2)56)42(34)68-31(4)58)38(60)22-21-37(59)51-39(32-15-8-7-9-16-32)45(63)52-40-46(64)54-27-48(5,6)69-47(40)54/h7-9,12-13,15-20,39-40,47H,10-11,14,21-27H2,1-6H3,(H,49,61)(H,50,62)(H,51,59)(H,52,63)/t39-,40-,47?/m1/s1
InChIKeyWOGUAGAGSPUVQW-MNERPAOOSA-N
MW973.07 g/mol
LogP3.36
Rot. Bonds22

About [2-acetyloxy-3-[4-[3-[(2,3-diacetyloxybenzoyl)amino]propyl-[4-[[(1R)-2-[[(6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxobutanoyl]amino]butylcarbamoyl]phenyl] acetate

[2-acetyloxy-3-[4-[3-[(2,3-diacetyloxybenzoyl)amino]propyl-[4-[[(1R)-2-[[(6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxobutanoyl]amino]butylcarbamoyl]phenyl] acetate (PubChem CID 118893111) has the molecular formula C48H56N6O14S and a molecular weight of 973.07 g/mol. Its IUPAC name is [2-acetyloxy-3-[4-[3-[(2,3-diacetyloxybenzoyl)amino]propyl-[4-[[(1R)-2-[[(6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxobutanoyl]amino]butylcarbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-3-[4-[3-[(2,3-diacetyloxybenzoyl)amino]propyl-[4-[[(1R)-2-[[(6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxobutanoyl]amino]butylcarbamoyl]phenyl] acetate
PubChem CID118893111
Molecular FormulaC48H56N6O14S
Molecular Weight973.07 g/mol
Exact Mass972.36
IUPAC Name[2-acetyloxy-3-[4-[3-[(2,3-diacetyloxybenzoyl)amino]propyl-[4-[[(1R)-2-[[(6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxobutanoyl]amino]butylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCCCCN(CCCNC(=O)c2cccc(OC(C)=O)c2OC(C)=O)C(=O)CCC(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3CC(C)(C)SC23)c2ccccc2)c1OC(C)=O
InChIInChI=1S/C48H56N6O14S/c1-28(55)65-35-19-12-17-33(41(35)67-30(3)57)43(61)49-23-10-11-25-53(26-14-24-50-44(62)34-18-13-20-36(66-29(2)56)42(34)68-31(4)58)38(60)22-21-37(59)51-39(32-15-8-7-9-16-32)45(63)52-40-46(64)54-27-48(5,6)69-47(40)54/h7-9,12-13,15-20,39-40,47H,10-11,14,21-27H2,1-6H3,(H,49,61)(H,50,62)(H,51,59)(H,52,63)/t39-,40-,47?/m1/s1
InChIKeyWOGUAGAGSPUVQW-MNERPAOOSA-N
XLogP3.36
TPSA262.22 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.07
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [2-acetyloxy-3-[4-[3-[(2,3-diacetyloxybenzoyl)amino]propyl-[4-[[(1R)-2-[[(6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxobutanoyl]amino]butylcarbamoyl]phenyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-[4-[3-[(2,3-diacetyloxybenzoyl)amino]propyl-[4-[[(1R)-2-[[(6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxobutanoyl]amino]butylcarbamoyl]phenyl] acetate?
The IUPAC name of [2-acetyloxy-3-[4-[3-[(2,3-diacetyloxybenzoyl)amino]propyl-[4-[[(1R)-2-[[(6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxobutanoyl]amino]butylcarbamoyl]phenyl] acetate (CID 118893111) is [2-acetyloxy-3-[4-[3-[(2,3-diacetyloxybenzoyl)amino]propyl-[4-[[(1R)-2-[[(6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxobutanoyl]amino]butylcarbamoyl]phenyl] acetate.
What is the SMILES notation for [2-acetyloxy-3-[4-[3-[(2,3-diacetyloxybenzoyl)amino]propyl-[4-[[(1R)-2-[[(6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxobutanoyl]amino]butylcarbamoyl]phenyl] acetate?
The canonical SMILES for [2-acetyloxy-3-[4-[3-[(2,3-diacetyloxybenzoyl)amino]propyl-[4-[[(1R)-2-[[(6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxobutanoyl]amino]butylcarbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)NCCCCN(CCCNC(=O)c2cccc(OC(C)=O)c2OC(C)=O)C(=O)CCC(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3CC(C)(C)SC23)c2ccccc2)c1OC(C)=O.
What is the InChIKey of [2-acetyloxy-3-[4-[3-[(2,3-diacetyloxybenzoyl)amino]propyl-[4-[[(1R)-2-[[(6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxobutanoyl]amino]butylcarbamoyl]phenyl] acetate?
The InChIKey is WOGUAGAGSPUVQW-MNERPAOOSA-N. The full InChI is InChI=1S/C48H56N6O14S/c1-28(55)65-35-19-12-17-33(41(35)67-30(3)57)43(61)49-23-10-11-25-53(26-14-24-50-44(62)34-18-13-20-36(66-29(2)56)42(34)68-31(4)58)38(60)22-21-37(59)51-39(32-15-8-7-9-16-32)45(63)52-40-46(64)54-27-48(5,6)69-47(40)54/h7-9,12-13,15-20,39-40,47H,10-11,14,21-27H2,1-6H3,(H,49,61)(H,50,62)(H,51,59)(H,52,63)/t39-,40-,47?/m1/s1.
What are the key properties of [2-acetyloxy-3-[4-[3-[(2,3-diacetyloxybenzoyl)amino]propyl-[4-[[(1R)-2-[[(6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxobutanoyl]amino]butylcarbamoyl]phenyl] acetate?
[2-acetyloxy-3-[4-[3-[(2,3-diacetyloxybenzoyl)amino]propyl-[4-[[(1R)-2-[[(6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxobutanoyl]amino]butylcarbamoyl]phenyl] acetate has a molecular weight of 973.07 g/mol, XLogP of 3.36, 22 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3-[4-[3-[(2,3-diacetyloxybenzoyl)amino]propyl-[4-[[(1R)-2-[[(6R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-oxo-1-phenylethyl]amino]-4-oxobutanoyl]amino]butylcarbamoyl]phenyl] acetate is sourced from PubChem (CID 118893111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).