[4-[[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]acetyl]amino]phenyl]methyl [4-[(Z)-[2-formyl-9-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-1H-pyrrolo[3,4-b]quinolin-3-ylidene]methyl]-3-methyl-6-oxo-2,5-dihydropyran-5-yl] carbonate

C39H44N6O12S — CID 174340537

About [4-[[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]acetyl]amino]phenyl]methyl [4-[(Z)-[2-formyl-9-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-1H-pyrrolo[3,4-b]quinolin-3-ylidene]methyl]-3-methyl-6-oxo-2,5-dihydropyran-5-yl] carbonate

[4-[[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]acetyl]amino]phenyl]methyl [4-[(Z)-[2-formyl-9-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-1H-pyrrolo[3,4-b]quinolin-3-ylidene]methyl]-3-methyl-6-oxo-2,5-dihydropyran-5-yl] carbonate (PubChem CID 174340537) has the molecular formula C39H44N6O12S and a molecular weight of 820.88 g/mol. Its IUPAC name is [4-[[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]acetyl]amino]phenyl]methyl [4-[(Z)-[2-formyl-9-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-1H-pyrrolo[3,4-b]quinolin-3-ylidene]methyl]-3-methyl-6-oxo-2,5-dihydropyran-5-yl] carbonate.

Molecular Properties

• Compound Name: [4-[[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]acetyl]amino]phenyl]methyl [4-[(Z)-[2-formyl-9-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-1H-pyrrolo[3,4-b]quinolin-3-ylidene]methyl]-3-methyl-6-oxo-2,5-dihydropyran-5-yl] carbonate
• PubChem CID: 174340537
• Molecular Formula: C39H44N6O12S
• Molecular Weight: 820.88 g/mol
• Exact Mass: 820.27
• IUPAC Name: [4-[[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]acetyl]amino]phenyl]methyl [4-[(Z)-[2-formyl-9-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-1H-pyrrolo[3,4-b]quinolin-3-ylidene]methyl]-3-methyl-6-oxo-2,5-dihydropyran-5-yl] carbonate
• SMILES: CC1=C(/C=C2/c3nc4ccccc4c(CCN(C(C)C)S(C)(=O)=O)c3CN2C=O)C(OC(=O)OCc2ccc(NC(=O)CNC(=O)COCC(N)=O)cc2)C(=O)OC1
• InChI: InChI=1S/C39H44N6O12S/c1-23(2)45(58(4,52)53)14-13-27-28-7-5-6-8-31(28)43-36-30(27)17-44(22-46)32(36)15-29-24(3)18-55-38(50)37(29)57-39(51)56-19-25-9-11-26(12-10-25)42-34(48)16-41-35(49)21-54-20-33(40)47/h5-12,15,22-23,37H,13-14,16-21H2,1-4H3,(H2,40,47)(H,41,49)(H,42,48)/b32-15-
• InChIKey: WEMPQBCBYNOMPM-CNCDYAKUSA-N
• XLogP: 1.91
• TPSA: 242.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.88
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]acetyl]amino]phenyl]methyl [4-[(Z)-[2-formyl-9-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-1H-pyrrolo[3,4-b]quinolin-3-ylidene]methyl]-3-methyl-6-oxo-2,5-dihydropyran-5-yl] carbonate?

The IUPAC name of [4-[[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]acetyl]amino]phenyl]methyl [4-[(Z)-[2-formyl-9-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-1H-pyrrolo[3,4-b]quinolin-3-ylidene]methyl]-3-methyl-6-oxo-2,5-dihydropyran-5-yl] carbonate (CID 174340537) is [4-[[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]acetyl]amino]phenyl]methyl [4-[(Z)-[2-formyl-9-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-1H-pyrrolo[3,4-b]quinolin-3-ylidene]methyl]-3-methyl-6-oxo-2,5-dihydropyran-5-yl] carbonate.

What is the SMILES notation for [4-[[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]acetyl]amino]phenyl]methyl [4-[(Z)-[2-formyl-9-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-1H-pyrrolo[3,4-b]quinolin-3-ylidene]methyl]-3-methyl-6-oxo-2,5-dihydropyran-5-yl] carbonate?

The canonical SMILES for [4-[[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]acetyl]amino]phenyl]methyl [4-[(Z)-[2-formyl-9-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-1H-pyrrolo[3,4-b]quinolin-3-ylidene]methyl]-3-methyl-6-oxo-2,5-dihydropyran-5-yl] carbonate is CC1=C(/C=C2/c3nc4ccccc4c(CCN(C(C)C)S(C)(=O)=O)c3CN2C=O)C(OC(=O)OCc2ccc(NC(=O)CNC(=O)COCC(N)=O)cc2)C(=O)OC1.

What is the InChIKey of [4-[[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]acetyl]amino]phenyl]methyl [4-[(Z)-[2-formyl-9-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-1H-pyrrolo[3,4-b]quinolin-3-ylidene]methyl]-3-methyl-6-oxo-2,5-dihydropyran-5-yl] carbonate?

The InChIKey is WEMPQBCBYNOMPM-CNCDYAKUSA-N. The full InChI is InChI=1S/C39H44N6O12S/c1-23(2)45(58(4,52)53)14-13-27-28-7-5-6-8-31(28)43-36-30(27)17-44(22-46)32(36)15-29-24(3)18-55-38(50)37(29)57-39(51)56-19-25-9-11-26(12-10-25)42-34(48)16-41-35(49)21-54-20-33(40)47/h5-12,15,22-23,37H,13-14,16-21H2,1-4H3,(H2,40,47)(H,41,49)(H,42,48)/b32-15-.

What are the key properties of [4-[[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]acetyl]amino]phenyl]methyl [4-[(Z)-[2-formyl-9-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-1H-pyrrolo[3,4-b]quinolin-3-ylidene]methyl]-3-methyl-6-oxo-2,5-dihydropyran-5-yl] carbonate?

[4-[[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]acetyl]amino]phenyl]methyl [4-[(Z)-[2-formyl-9-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-1H-pyrrolo[3,4-b]quinolin-3-ylidene]methyl]-3-methyl-6-oxo-2,5-dihydropyran-5-yl] carbonate has a molecular weight of 820.88 g/mol, XLogP of 1.91, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[2-(2-amino-2-oxoethoxy)acetyl]amino]acetyl]amino]phenyl]methyl [4-[(Z)-[2-formyl-9-[2-[methylsulfonyl(propan-2-yl)amino]ethyl]-1H-pyrrolo[3,4-b]quinolin-3-ylidene]methyl]-3-methyl-6-oxo-2,5-dihydropyran-5-yl] carbonate is sourced from PubChem (CID 174340537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).