methyl 4-[N-[3-[[2-[(4S)-4-amino-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]propanoyl]anilino]-1-(2-phenylethyl)piperidine-4-carboxylate

C36H43N5O5 — CID 167270946

IUPACmethyl 4-[N-[3-[[2-[(4S)-4-amino-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]propanoyl]anilino]-1-(2-phenylethyl)piperidine-4-carboxylate
SMILESCOC(=O)C1(N(C(=O)CCNC(=O)CN2Cc3ccccc3C[C@H](N)C2=O)c2ccccc2)CCN(CCc2ccccc2)CC1
InChIInChI=1S/C36H43N5O5/c1-46-35(45)36(18-22-39(23-19-36)21-17-27-10-4-2-5-11-27)41(30-14-6-3-7-15-30)33(43)16-20-38-32(42)26-40-25-29-13-9-8-12-28(29)24-31(37)34(40)44/h2-15,31H,16-26,37H2,1H3,(H,38,42)/t31-/m0/s1
InChIKeyYLEDVJBKMKUBKK-HKBQPEDESA-N
MW625.77 g/mol
LogP2.69
Rot. Bonds11

About methyl 4-[N-[3-[[2-[(4S)-4-amino-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]propanoyl]anilino]-1-(2-phenylethyl)piperidine-4-carboxylate

methyl 4-[N-[3-[[2-[(4S)-4-amino-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]propanoyl]anilino]-1-(2-phenylethyl)piperidine-4-carboxylate (PubChem CID 167270946) has the molecular formula C36H43N5O5 and a molecular weight of 625.77 g/mol. Its IUPAC name is methyl 4-[N-[3-[[2-[(4S)-4-amino-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]propanoyl]anilino]-1-(2-phenylethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-[N-[3-[[2-[(4S)-4-amino-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]propanoyl]anilino]-1-(2-phenylethyl)piperidine-4-carboxylate
PubChem CID167270946
Molecular FormulaC36H43N5O5
Molecular Weight625.77 g/mol
Exact Mass625.33
IUPAC Namemethyl 4-[N-[3-[[2-[(4S)-4-amino-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]propanoyl]anilino]-1-(2-phenylethyl)piperidine-4-carboxylate
SMILESCOC(=O)C1(N(C(=O)CCNC(=O)CN2Cc3ccccc3C[C@H](N)C2=O)c2ccccc2)CCN(CCc2ccccc2)CC1
InChIInChI=1S/C36H43N5O5/c1-46-35(45)36(18-22-39(23-19-36)21-17-27-10-4-2-5-11-27)41(30-14-6-3-7-15-30)33(43)16-20-38-32(42)26-40-25-29-13-9-8-12-28(29)24-31(37)34(40)44/h2-15,31H,16-26,37H2,1H3,(H,38,42)/t31-/m0/s1
InChIKeyYLEDVJBKMKUBKK-HKBQPEDESA-N
XLogP2.69
TPSA125.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.77
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[N-[3-[[2-[(4S)-4-amino-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]propanoyl]anilino]-1-(2-phenylethyl)piperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[N-[3-[[2-[(4S)-4-amino-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]propanoyl]anilino]-1-(2-phenylethyl)piperidine-4-carboxylate?
The IUPAC name of methyl 4-[N-[3-[[2-[(4S)-4-amino-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]propanoyl]anilino]-1-(2-phenylethyl)piperidine-4-carboxylate (CID 167270946) is methyl 4-[N-[3-[[2-[(4S)-4-amino-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]propanoyl]anilino]-1-(2-phenylethyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 4-[N-[3-[[2-[(4S)-4-amino-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]propanoyl]anilino]-1-(2-phenylethyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 4-[N-[3-[[2-[(4S)-4-amino-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]propanoyl]anilino]-1-(2-phenylethyl)piperidine-4-carboxylate is COC(=O)C1(N(C(=O)CCNC(=O)CN2Cc3ccccc3C[C@H](N)C2=O)c2ccccc2)CCN(CCc2ccccc2)CC1.
What is the InChIKey of methyl 4-[N-[3-[[2-[(4S)-4-amino-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]propanoyl]anilino]-1-(2-phenylethyl)piperidine-4-carboxylate?
The InChIKey is YLEDVJBKMKUBKK-HKBQPEDESA-N. The full InChI is InChI=1S/C36H43N5O5/c1-46-35(45)36(18-22-39(23-19-36)21-17-27-10-4-2-5-11-27)41(30-14-6-3-7-15-30)33(43)16-20-38-32(42)26-40-25-29-13-9-8-12-28(29)24-31(37)34(40)44/h2-15,31H,16-26,37H2,1H3,(H,38,42)/t31-/m0/s1.
What are the key properties of methyl 4-[N-[3-[[2-[(4S)-4-amino-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]propanoyl]anilino]-1-(2-phenylethyl)piperidine-4-carboxylate?
methyl 4-[N-[3-[[2-[(4S)-4-amino-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]propanoyl]anilino]-1-(2-phenylethyl)piperidine-4-carboxylate has a molecular weight of 625.77 g/mol, XLogP of 2.69, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[N-[3-[[2-[(4S)-4-amino-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]acetyl]amino]propanoyl]anilino]-1-(2-phenylethyl)piperidine-4-carboxylate is sourced from PubChem (CID 167270946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).