methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-[4-fluoro-3-(methylcarbamoyl)benzenecarboximidoyl]phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate

C38H41FN8O5 — CID 154586819

IUPACmethylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-[4-fluoro-3-(methylcarbamoyl)benzenecarboximidoyl]phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate
SMILES[H]/N=C(\OC(=O)NC)c1ccc(C2=CCN(C(=O)CN3CC[C@]4(CCN(c5ccc(N)c(/C(=N/[H])c6ccc(F)c(C(=O)NC)c6)c5)C4=O)C3)CC2)cc1
InChIInChI=1S/C38H41FN8O5/c1-43-35(49)28-19-26(7-9-30(28)39)33(41)29-20-27(8-10-31(29)40)47-18-14-38(36(47)50)13-17-45(22-38)21-32(48)46-15-11-24(12-16-46)23-3-5-25(6-4-23)34(42)52-37(51)44-2/h3-11,19-20,41-42H,12-18,21-22,40H2,1-2H3,(H,43,49)(H,44,51)/b41-33+,42-34-/t38-/m0/s1
InChIKeyHPBJHDBSJQSVOS-ASBWFTHBSA-N
MW708.80 g/mol
LogP3.61
Rot. Bonds8

About methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-[4-fluoro-3-(methylcarbamoyl)benzenecarboximidoyl]phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate

methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-[4-fluoro-3-(methylcarbamoyl)benzenecarboximidoyl]phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate (PubChem CID 154586819) has the molecular formula C38H41FN8O5 and a molecular weight of 708.80 g/mol. Its IUPAC name is methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-[4-fluoro-3-(methylcarbamoyl)benzenecarboximidoyl]phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate.

Molecular Properties

Compound Namemethylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-[4-fluoro-3-(methylcarbamoyl)benzenecarboximidoyl]phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate
PubChem CID154586819
Molecular FormulaC38H41FN8O5
Molecular Weight708.80 g/mol
Exact Mass708.32
IUPAC Namemethylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-[4-fluoro-3-(methylcarbamoyl)benzenecarboximidoyl]phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate
SMILES[H]/N=C(\OC(=O)NC)c1ccc(C2=CCN(C(=O)CN3CC[C@]4(CCN(c5ccc(N)c(/C(=N/[H])c6ccc(F)c(C(=O)NC)c6)c5)C4=O)C3)CC2)cc1
InChIInChI=1S/C38H41FN8O5/c1-43-35(49)28-19-26(7-9-30(28)39)33(41)29-20-27(8-10-31(29)40)47-18-14-38(36(47)50)13-17-45(22-38)21-32(48)46-15-11-24(12-16-46)23-3-5-25(6-4-23)34(42)52-37(51)44-2/h3-11,19-20,41-42H,12-18,21-22,40H2,1-2H3,(H,43,49)(H,44,51)/b41-33+,42-34-/t38-/m0/s1
InChIKeyHPBJHDBSJQSVOS-ASBWFTHBSA-N
XLogP3.61
TPSA185.01 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500708.80
LogP ≤ 53.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-[4-fluoro-3-(methylcarbamoyl)benzenecarboximidoyl]phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate?
The IUPAC name of methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-[4-fluoro-3-(methylcarbamoyl)benzenecarboximidoyl]phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate (CID 154586819) is methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-[4-fluoro-3-(methylcarbamoyl)benzenecarboximidoyl]phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate.
What is the SMILES notation for methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-[4-fluoro-3-(methylcarbamoyl)benzenecarboximidoyl]phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate?
The canonical SMILES for methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-[4-fluoro-3-(methylcarbamoyl)benzenecarboximidoyl]phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate is [H]/N=C(\OC(=O)NC)c1ccc(C2=CCN(C(=O)CN3CC[C@]4(CCN(c5ccc(N)c(/C(=N/[H])c6ccc(F)c(C(=O)NC)c6)c5)C4=O)C3)CC2)cc1.
What is the InChIKey of methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-[4-fluoro-3-(methylcarbamoyl)benzenecarboximidoyl]phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate?
The InChIKey is HPBJHDBSJQSVOS-ASBWFTHBSA-N. The full InChI is InChI=1S/C38H41FN8O5/c1-43-35(49)28-19-26(7-9-30(28)39)33(41)29-20-27(8-10-31(29)40)47-18-14-38(36(47)50)13-17-45(22-38)21-32(48)46-15-11-24(12-16-46)23-3-5-25(6-4-23)34(42)52-37(51)44-2/h3-11,19-20,41-42H,12-18,21-22,40H2,1-2H3,(H,43,49)(H,44,51)/b41-33+,42-34-/t38-/m0/s1.
What are the key properties of methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-[4-fluoro-3-(methylcarbamoyl)benzenecarboximidoyl]phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate?
methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-[4-fluoro-3-(methylcarbamoyl)benzenecarboximidoyl]phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate has a molecular weight of 708.80 g/mol, XLogP of 3.61, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methylcarbamoyl 4-[1-[2-[(5S)-2-[4-amino-3-[4-fluoro-3-(methylcarbamoyl)benzenecarboximidoyl]phenyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]benzenecarboximidate is sourced from PubChem (CID 154586819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).