N-[(2S)-4-methyl-1-oxo-1-[(1-phenylindazol-3-yl)methylamino]pentan-2-yl]azepane-1-carboxamide

C27H35N5O2 — CID 59913951

IUPACN-[(2S)-4-methyl-1-oxo-1-[(1-phenylindazol-3-yl)methylamino]pentan-2-yl]azepane-1-carboxamide
SMILESCC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)NCc1nn(-c2ccccc2)c2ccccc12
InChIInChI=1S/C27H35N5O2/c1-20(2)18-23(29-27(34)31-16-10-3-4-11-17-31)26(33)28-19-24-22-14-8-9-15-25(22)32(30-24)21-12-6-5-7-13-21/h5-9,12-15,20,23H,3-4,10-11,16-19H2,1-2H3,(H,28,33)(H,29,34)/t23-/m0/s1
InChIKeyZRJAGHKCFLOSIH-QHCPKHFHSA-N
MW461.61 g/mol
LogP4.64
Rot. Bonds7

About N-[(2S)-4-methyl-1-oxo-1-[(1-phenylindazol-3-yl)methylamino]pentan-2-yl]azepane-1-carboxamide

N-[(2S)-4-methyl-1-oxo-1-[(1-phenylindazol-3-yl)methylamino]pentan-2-yl]azepane-1-carboxamide (PubChem CID 59913951) has the molecular formula C27H35N5O2 and a molecular weight of 461.61 g/mol. Its IUPAC name is N-[(2S)-4-methyl-1-oxo-1-[(1-phenylindazol-3-yl)methylamino]pentan-2-yl]azepane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-4-methyl-1-oxo-1-[(1-phenylindazol-3-yl)methylamino]pentan-2-yl]azepane-1-carboxamide
PubChem CID59913951
Molecular FormulaC27H35N5O2
Molecular Weight461.61 g/mol
Exact Mass461.28
IUPAC NameN-[(2S)-4-methyl-1-oxo-1-[(1-phenylindazol-3-yl)methylamino]pentan-2-yl]azepane-1-carboxamide
SMILESCC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)NCc1nn(-c2ccccc2)c2ccccc12
InChIInChI=1S/C27H35N5O2/c1-20(2)18-23(29-27(34)31-16-10-3-4-11-17-31)26(33)28-19-24-22-14-8-9-15-25(22)32(30-24)21-12-6-5-7-13-21/h5-9,12-15,20,23H,3-4,10-11,16-19H2,1-2H3,(H,28,33)(H,29,34)/t23-/m0/s1
InChIKeyZRJAGHKCFLOSIH-QHCPKHFHSA-N
XLogP4.64
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-methyl-1-oxo-1-[(1-phenylindazol-3-yl)methylamino]pentan-2-yl]azepane-1-carboxamide?
The IUPAC name of N-[(2S)-4-methyl-1-oxo-1-[(1-phenylindazol-3-yl)methylamino]pentan-2-yl]azepane-1-carboxamide (CID 59913951) is N-[(2S)-4-methyl-1-oxo-1-[(1-phenylindazol-3-yl)methylamino]pentan-2-yl]azepane-1-carboxamide.
What is the SMILES notation for N-[(2S)-4-methyl-1-oxo-1-[(1-phenylindazol-3-yl)methylamino]pentan-2-yl]azepane-1-carboxamide?
The canonical SMILES for N-[(2S)-4-methyl-1-oxo-1-[(1-phenylindazol-3-yl)methylamino]pentan-2-yl]azepane-1-carboxamide is CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)NCc1nn(-c2ccccc2)c2ccccc12.
What is the InChIKey of N-[(2S)-4-methyl-1-oxo-1-[(1-phenylindazol-3-yl)methylamino]pentan-2-yl]azepane-1-carboxamide?
The InChIKey is ZRJAGHKCFLOSIH-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H35N5O2/c1-20(2)18-23(29-27(34)31-16-10-3-4-11-17-31)26(33)28-19-24-22-14-8-9-15-25(22)32(30-24)21-12-6-5-7-13-21/h5-9,12-15,20,23H,3-4,10-11,16-19H2,1-2H3,(H,28,33)(H,29,34)/t23-/m0/s1.
What are the key properties of N-[(2S)-4-methyl-1-oxo-1-[(1-phenylindazol-3-yl)methylamino]pentan-2-yl]azepane-1-carboxamide?
N-[(2S)-4-methyl-1-oxo-1-[(1-phenylindazol-3-yl)methylamino]pentan-2-yl]azepane-1-carboxamide has a molecular weight of 461.61 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-methyl-1-oxo-1-[(1-phenylindazol-3-yl)methylamino]pentan-2-yl]azepane-1-carboxamide is sourced from PubChem (CID 59913951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).