methyl 3-[[7-[(1,3-dihydropyrrol-2-ylideneamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[2,6-dimethyl-4-[4-oxo-4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]butoxy]phenyl]sulfonylamino]propanoate

C50H65N7O13S — CID 135608378

About methyl 3-[[7-[(1,3-dihydropyrrol-2-ylideneamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[2,6-dimethyl-4-[4-oxo-4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]butoxy]phenyl]sulfonylamino]propanoate

methyl 3-[[7-[(1,3-dihydropyrrol-2-ylideneamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[2,6-dimethyl-4-[4-oxo-4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]butoxy]phenyl]sulfonylamino]propanoate (PubChem CID 135608378) has the molecular formula C50H65N7O13S and a molecular weight of 1004.17 g/mol. Its IUPAC name is methyl 3-[[7-[(1,3-dihydropyrrol-2-ylideneamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[2,6-dimethyl-4-[4-oxo-4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]butoxy]phenyl]sulfonylamino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[[7-[(1,3-dihydropyrrol-2-ylideneamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[2,6-dimethyl-4-[4-oxo-4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]butoxy]phenyl]sulfonylamino]propanoate
• PubChem CID: 135608378
• Molecular Formula: C50H65N7O13S
• Molecular Weight: 1004.17 g/mol
• Exact Mass: 1003.44
• IUPAC Name: methyl 3-[[7-[(1,3-dihydropyrrol-2-ylideneamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[2,6-dimethyl-4-[4-oxo-4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]butoxy]phenyl]sulfonylamino]propanoate
• SMILES: COC(=O)C(CNC(=O)c1cn(C)c2cc(C/N=C3/CC=CN3)ccc2c1=O)NS(=O)(=O)c1c(C)cc(OCCCC(=O)NCCCOCCOCCOCCCNC(=O)OCc2ccccc2)cc1C
• InChI: InChI=1S/C50H65N7O13S/c1-35-28-39(69-23-9-15-45(58)52-19-10-21-66-24-26-68-27-25-67-22-11-20-53-50(62)70-34-37-12-6-5-7-13-37)29-36(2)47(35)71(63,64)56-42(49(61)65-4)32-55-48(60)41-33-57(3)43-30-38(16-17-40(43)46(41)59)31-54-44-14-8-18-51-44/h5-8,12-13,16-18,28-30,33,42,56H,9-11,14-15,19-27,31-32,34H2,1-4H3,(H,51,54)(H,52,58)(H,53,62)(H,55,60)
• InChIKey: VPEOEYXTFODGDU-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 252.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1004.17
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[7-[(1,3-dihydropyrrol-2-ylideneamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[2,6-dimethyl-4-[4-oxo-4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]butoxy]phenyl]sulfonylamino]propanoate?

The IUPAC name of methyl 3-[[7-[(1,3-dihydropyrrol-2-ylideneamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[2,6-dimethyl-4-[4-oxo-4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]butoxy]phenyl]sulfonylamino]propanoate (CID 135608378) is methyl 3-[[7-[(1,3-dihydropyrrol-2-ylideneamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[2,6-dimethyl-4-[4-oxo-4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]butoxy]phenyl]sulfonylamino]propanoate.

What is the SMILES notation for methyl 3-[[7-[(1,3-dihydropyrrol-2-ylideneamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[2,6-dimethyl-4-[4-oxo-4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]butoxy]phenyl]sulfonylamino]propanoate?

The canonical SMILES for methyl 3-[[7-[(1,3-dihydropyrrol-2-ylideneamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[2,6-dimethyl-4-[4-oxo-4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]butoxy]phenyl]sulfonylamino]propanoate is COC(=O)C(CNC(=O)c1cn(C)c2cc(C/N=C3/CC=CN3)ccc2c1=O)NS(=O)(=O)c1c(C)cc(OCCCC(=O)NCCCOCCOCCOCCCNC(=O)OCc2ccccc2)cc1C.

What is the InChIKey of methyl 3-[[7-[(1,3-dihydropyrrol-2-ylideneamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[2,6-dimethyl-4-[4-oxo-4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]butoxy]phenyl]sulfonylamino]propanoate?

The InChIKey is VPEOEYXTFODGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H65N7O13S/c1-35-28-39(69-23-9-15-45(58)52-19-10-21-66-24-26-68-27-25-67-22-11-20-53-50(62)70-34-37-12-6-5-7-13-37)29-36(2)47(35)71(63,64)56-42(49(61)65-4)32-55-48(60)41-33-57(3)43-30-38(16-17-40(43)46(41)59)31-54-44-14-8-18-51-44/h5-8,12-13,16-18,28-30,33,42,56H,9-11,14-15,19-27,31-32,34H2,1-4H3,(H,51,54)(H,52,58)(H,53,62)(H,55,60).

What are the key properties of methyl 3-[[7-[(1,3-dihydropyrrol-2-ylideneamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[2,6-dimethyl-4-[4-oxo-4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]butoxy]phenyl]sulfonylamino]propanoate?

methyl 3-[[7-[(1,3-dihydropyrrol-2-ylideneamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[2,6-dimethyl-4-[4-oxo-4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]butoxy]phenyl]sulfonylamino]propanoate has a molecular weight of 1004.17 g/mol, XLogP of 3.84, 30 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[7-[(1,3-dihydropyrrol-2-ylideneamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[[2,6-dimethyl-4-[4-oxo-4-[3-[2-[2-[3-(phenylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]butoxy]phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 135608378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).