methyl 2-[(4R)-2-[(4-aminophenyl)methyl]-8-[3-[butoxycarbonyl-(1-oxidopyridin-1-ium-2-yl)amino]propoxy]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetate

C33H40N4O7 — CID 70081960

IUPACmethyl 2-[(4R)-2-[(4-aminophenyl)methyl]-8-[3-[butoxycarbonyl-(1-oxidopyridin-1-ium-2-yl)amino]propoxy]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetate
SMILESCCCCOC(=O)N(CCCOc1ccc2c(c1)CN(Cc1ccc(N)cc1)C(=O)[C@@H](CC(=O)OC)C2)c1cccc[n+]1[O-]
InChIInChI=1S/C33H40N4O7/c1-3-4-17-44-33(40)36(30-8-5-6-16-37(30)41)15-7-18-43-29-14-11-25-19-26(21-31(38)42-2)32(39)35(23-27(25)20-29)22-24-9-12-28(34)13-10-24/h5-6,8-14,16,20,26H,3-4,7,15,17-19,21-23,34H2,1-2H3/t26-/m1/s1
InChIKeyIEAWMNPZNJPXIK-AREMUKBSSA-N
MW604.70 g/mol
LogP4.38
Rot. Bonds13

About methyl 2-[(4R)-2-[(4-aminophenyl)methyl]-8-[3-[butoxycarbonyl-(1-oxidopyridin-1-ium-2-yl)amino]propoxy]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetate

methyl 2-[(4R)-2-[(4-aminophenyl)methyl]-8-[3-[butoxycarbonyl-(1-oxidopyridin-1-ium-2-yl)amino]propoxy]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetate (PubChem CID 70081960) has the molecular formula C33H40N4O7 and a molecular weight of 604.70 g/mol. Its IUPAC name is methyl 2-[(4R)-2-[(4-aminophenyl)methyl]-8-[3-[butoxycarbonyl-(1-oxidopyridin-1-ium-2-yl)amino]propoxy]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4R)-2-[(4-aminophenyl)methyl]-8-[3-[butoxycarbonyl-(1-oxidopyridin-1-ium-2-yl)amino]propoxy]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetate
PubChem CID70081960
Molecular FormulaC33H40N4O7
Molecular Weight604.70 g/mol
Exact Mass604.29
IUPAC Namemethyl 2-[(4R)-2-[(4-aminophenyl)methyl]-8-[3-[butoxycarbonyl-(1-oxidopyridin-1-ium-2-yl)amino]propoxy]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetate
SMILESCCCCOC(=O)N(CCCOc1ccc2c(c1)CN(Cc1ccc(N)cc1)C(=O)[C@@H](CC(=O)OC)C2)c1cccc[n+]1[O-]
InChIInChI=1S/C33H40N4O7/c1-3-4-17-44-33(40)36(30-8-5-6-16-37(30)41)15-7-18-43-29-14-11-25-19-26(21-31(38)42-2)32(39)35(23-27(25)20-29)22-24-9-12-28(34)13-10-24/h5-6,8-14,16,20,26H,3-4,7,15,17-19,21-23,34H2,1-2H3/t26-/m1/s1
InChIKeyIEAWMNPZNJPXIK-AREMUKBSSA-N
XLogP4.38
TPSA138.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.70
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4R)-2-[(4-aminophenyl)methyl]-8-[3-[butoxycarbonyl-(1-oxidopyridin-1-ium-2-yl)amino]propoxy]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetate?
The IUPAC name of methyl 2-[(4R)-2-[(4-aminophenyl)methyl]-8-[3-[butoxycarbonyl-(1-oxidopyridin-1-ium-2-yl)amino]propoxy]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetate (CID 70081960) is methyl 2-[(4R)-2-[(4-aminophenyl)methyl]-8-[3-[butoxycarbonyl-(1-oxidopyridin-1-ium-2-yl)amino]propoxy]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetate.
What is the SMILES notation for methyl 2-[(4R)-2-[(4-aminophenyl)methyl]-8-[3-[butoxycarbonyl-(1-oxidopyridin-1-ium-2-yl)amino]propoxy]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetate?
The canonical SMILES for methyl 2-[(4R)-2-[(4-aminophenyl)methyl]-8-[3-[butoxycarbonyl-(1-oxidopyridin-1-ium-2-yl)amino]propoxy]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetate is CCCCOC(=O)N(CCCOc1ccc2c(c1)CN(Cc1ccc(N)cc1)C(=O)[C@@H](CC(=O)OC)C2)c1cccc[n+]1[O-].
What is the InChIKey of methyl 2-[(4R)-2-[(4-aminophenyl)methyl]-8-[3-[butoxycarbonyl-(1-oxidopyridin-1-ium-2-yl)amino]propoxy]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetate?
The InChIKey is IEAWMNPZNJPXIK-AREMUKBSSA-N. The full InChI is InChI=1S/C33H40N4O7/c1-3-4-17-44-33(40)36(30-8-5-6-16-37(30)41)15-7-18-43-29-14-11-25-19-26(21-31(38)42-2)32(39)35(23-27(25)20-29)22-24-9-12-28(34)13-10-24/h5-6,8-14,16,20,26H,3-4,7,15,17-19,21-23,34H2,1-2H3/t26-/m1/s1.
What are the key properties of methyl 2-[(4R)-2-[(4-aminophenyl)methyl]-8-[3-[butoxycarbonyl-(1-oxidopyridin-1-ium-2-yl)amino]propoxy]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetate?
methyl 2-[(4R)-2-[(4-aminophenyl)methyl]-8-[3-[butoxycarbonyl-(1-oxidopyridin-1-ium-2-yl)amino]propoxy]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetate has a molecular weight of 604.70 g/mol, XLogP of 4.38, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4R)-2-[(4-aminophenyl)methyl]-8-[3-[butoxycarbonyl-(1-oxidopyridin-1-ium-2-yl)amino]propoxy]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetate is sourced from PubChem (CID 70081960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).