N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(pyridin-4-ylamino)benzamide

C30H32N4O2 — CID 71521174

IUPACN-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(pyridin-4-ylamino)benzamide
SMILESC[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Nc2ccncc2)cc1)c1ccccc1
InChIInChI=1S/C30H32N4O2/c1-22(24-10-6-3-7-11-24)32-21-29(35)28(20-23-8-4-2-5-9-23)34-30(36)25-12-14-26(15-13-25)33-27-16-18-31-19-17-27/h2-19,22,28-29,32,35H,20-21H2,1H3,(H,31,33)(H,34,36)/t22-,28+,29-/m1/s1
InChIKeyNVODDHMKDFAEBQ-MXUAVAHLSA-N
MW480.61 g/mol
LogP4.88
Rot. Bonds11

About N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(pyridin-4-ylamino)benzamide

N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(pyridin-4-ylamino)benzamide (PubChem CID 71521174) has the molecular formula C30H32N4O2 and a molecular weight of 480.61 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(pyridin-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(pyridin-4-ylamino)benzamide
PubChem CID71521174
Molecular FormulaC30H32N4O2
Molecular Weight480.61 g/mol
Exact Mass480.25
IUPAC NameN-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(pyridin-4-ylamino)benzamide
SMILESC[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Nc2ccncc2)cc1)c1ccccc1
InChIInChI=1S/C30H32N4O2/c1-22(24-10-6-3-7-11-24)32-21-29(35)28(20-23-8-4-2-5-9-23)34-30(36)25-12-14-26(15-13-25)33-27-16-18-31-19-17-27/h2-19,22,28-29,32,35H,20-21H2,1H3,(H,31,33)(H,34,36)/t22-,28+,29-/m1/s1
InChIKeyNVODDHMKDFAEBQ-MXUAVAHLSA-N
XLogP4.88
TPSA86.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(pyridin-4-ylamino)benzamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(pyridin-4-ylamino)benzamide (CID 71521174) is N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(pyridin-4-ylamino)benzamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(pyridin-4-ylamino)benzamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(pyridin-4-ylamino)benzamide is C[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Nc2ccncc2)cc1)c1ccccc1.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(pyridin-4-ylamino)benzamide?
The InChIKey is NVODDHMKDFAEBQ-MXUAVAHLSA-N. The full InChI is InChI=1S/C30H32N4O2/c1-22(24-10-6-3-7-11-24)32-21-29(35)28(20-23-8-4-2-5-9-23)34-30(36)25-12-14-26(15-13-25)33-27-16-18-31-19-17-27/h2-19,22,28-29,32,35H,20-21H2,1H3,(H,31,33)(H,34,36)/t22-,28+,29-/m1/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(pyridin-4-ylamino)benzamide?
N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(pyridin-4-ylamino)benzamide has a molecular weight of 480.61 g/mol, XLogP of 4.88, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(pyridin-4-ylamino)benzamide is sourced from PubChem (CID 71521174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).