N-[(2S)-3-[1-[(2S)-2-amino-3-phenylpropanoyl]imidazol-4-yl]-1-[[(2S,3S)-1-cyclohexyl-5-fluoro-3-hydroxy-6-pyridin-2-ylhexan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide

C37H50FN7O5 — CID 57172841

IUPACN-[(2S)-3-[1-[(2S)-2-amino-3-phenylpropanoyl]imidazol-4-yl]-1-[[(2S,3S)-1-cyclohexyl-5-fluoro-3-hydroxy-6-pyridin-2-ylhexan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide
SMILESN[C@@H](Cc1ccccc1)C(=O)n1cnc(C[C@H](NC(=O)N2CCOCC2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CC(F)Cc2ccccn2)c1
InChIInChI=1S/C37H50FN7O5/c38-28(21-29-13-7-8-14-40-29)22-34(46)32(20-27-11-5-2-6-12-27)42-35(47)33(43-37(49)44-15-17-50-18-16-44)23-30-24-45(25-41-30)36(48)31(39)19-26-9-3-1-4-10-26/h1,3-4,7-10,13-14,24-25,27-28,31-34,46H,2,5-6,11-12,15-23,39H2,(H,42,47)(H,43,49)/t28?,31-,32-,33-,34-/m0/s1
InChIKeyOFAODLXDKJCELN-AECRZBRVSA-N
MW691.85 g/mol
LogP3.23
Rot. Bonds15

About N-[(2S)-3-[1-[(2S)-2-amino-3-phenylpropanoyl]imidazol-4-yl]-1-[[(2S,3S)-1-cyclohexyl-5-fluoro-3-hydroxy-6-pyridin-2-ylhexan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide

N-[(2S)-3-[1-[(2S)-2-amino-3-phenylpropanoyl]imidazol-4-yl]-1-[[(2S,3S)-1-cyclohexyl-5-fluoro-3-hydroxy-6-pyridin-2-ylhexan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide (PubChem CID 57172841) has the molecular formula C37H50FN7O5 and a molecular weight of 691.85 g/mol. Its IUPAC name is N-[(2S)-3-[1-[(2S)-2-amino-3-phenylpropanoyl]imidazol-4-yl]-1-[[(2S,3S)-1-cyclohexyl-5-fluoro-3-hydroxy-6-pyridin-2-ylhexan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-[1-[(2S)-2-amino-3-phenylpropanoyl]imidazol-4-yl]-1-[[(2S,3S)-1-cyclohexyl-5-fluoro-3-hydroxy-6-pyridin-2-ylhexan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide
PubChem CID57172841
Molecular FormulaC37H50FN7O5
Molecular Weight691.85 g/mol
Exact Mass691.39
IUPAC NameN-[(2S)-3-[1-[(2S)-2-amino-3-phenylpropanoyl]imidazol-4-yl]-1-[[(2S,3S)-1-cyclohexyl-5-fluoro-3-hydroxy-6-pyridin-2-ylhexan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide
SMILESN[C@@H](Cc1ccccc1)C(=O)n1cnc(C[C@H](NC(=O)N2CCOCC2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CC(F)Cc2ccccn2)c1
InChIInChI=1S/C37H50FN7O5/c38-28(21-29-13-7-8-14-40-29)22-34(46)32(20-27-11-5-2-6-12-27)42-35(47)33(43-37(49)44-15-17-50-18-16-44)23-30-24-45(25-41-30)36(48)31(39)19-26-9-3-1-4-10-26/h1,3-4,7-10,13-14,24-25,27-28,31-34,46H,2,5-6,11-12,15-23,39H2,(H,42,47)(H,43,49)/t28?,31-,32-,33-,34-/m0/s1
InChIKeyOFAODLXDKJCELN-AECRZBRVSA-N
XLogP3.23
TPSA164.70 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500691.85
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[(2S)-3-[1-[(2S)-2-amino-3-phenylpropanoyl]imidazol-4-yl]-1-[[(2S,3S)-1-cyclohexyl-5-fluoro-3-hydroxy-6-pyridin-2-ylhexan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[1-[(2S)-2-amino-3-phenylpropanoyl]imidazol-4-yl]-1-[[(2S,3S)-1-cyclohexyl-5-fluoro-3-hydroxy-6-pyridin-2-ylhexan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[(2S)-3-[1-[(2S)-2-amino-3-phenylpropanoyl]imidazol-4-yl]-1-[[(2S,3S)-1-cyclohexyl-5-fluoro-3-hydroxy-6-pyridin-2-ylhexan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide (CID 57172841) is N-[(2S)-3-[1-[(2S)-2-amino-3-phenylpropanoyl]imidazol-4-yl]-1-[[(2S,3S)-1-cyclohexyl-5-fluoro-3-hydroxy-6-pyridin-2-ylhexan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(2S)-3-[1-[(2S)-2-amino-3-phenylpropanoyl]imidazol-4-yl]-1-[[(2S,3S)-1-cyclohexyl-5-fluoro-3-hydroxy-6-pyridin-2-ylhexan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(2S)-3-[1-[(2S)-2-amino-3-phenylpropanoyl]imidazol-4-yl]-1-[[(2S,3S)-1-cyclohexyl-5-fluoro-3-hydroxy-6-pyridin-2-ylhexan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide is N[C@@H](Cc1ccccc1)C(=O)n1cnc(C[C@H](NC(=O)N2CCOCC2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CC(F)Cc2ccccn2)c1.
What is the InChIKey of N-[(2S)-3-[1-[(2S)-2-amino-3-phenylpropanoyl]imidazol-4-yl]-1-[[(2S,3S)-1-cyclohexyl-5-fluoro-3-hydroxy-6-pyridin-2-ylhexan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide?
The InChIKey is OFAODLXDKJCELN-AECRZBRVSA-N. The full InChI is InChI=1S/C37H50FN7O5/c38-28(21-29-13-7-8-14-40-29)22-34(46)32(20-27-11-5-2-6-12-27)42-35(47)33(43-37(49)44-15-17-50-18-16-44)23-30-24-45(25-41-30)36(48)31(39)19-26-9-3-1-4-10-26/h1,3-4,7-10,13-14,24-25,27-28,31-34,46H,2,5-6,11-12,15-23,39H2,(H,42,47)(H,43,49)/t28?,31-,32-,33-,34-/m0/s1.
What are the key properties of N-[(2S)-3-[1-[(2S)-2-amino-3-phenylpropanoyl]imidazol-4-yl]-1-[[(2S,3S)-1-cyclohexyl-5-fluoro-3-hydroxy-6-pyridin-2-ylhexan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide?
N-[(2S)-3-[1-[(2S)-2-amino-3-phenylpropanoyl]imidazol-4-yl]-1-[[(2S,3S)-1-cyclohexyl-5-fluoro-3-hydroxy-6-pyridin-2-ylhexan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide has a molecular weight of 691.85 g/mol, XLogP of 3.23, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[1-[(2S)-2-amino-3-phenylpropanoyl]imidazol-4-yl]-1-[[(2S,3S)-1-cyclohexyl-5-fluoro-3-hydroxy-6-pyridin-2-ylhexan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 57172841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).