N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]pyridine-4-carboxamide

C25H29N3O2 — CID 71717624

IUPACN-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]pyridine-4-carboxamide
SMILESCC(C)(NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccncc1)c1ccccc1
InChIInChI=1S/C25H29N3O2/c1-25(2,21-11-7-4-8-12-21)27-18-23(29)22(17-19-9-5-3-6-10-19)28-24(30)20-13-15-26-16-14-20/h3-16,22-23,27,29H,17-18H2,1-2H3,(H,28,30)/t22-,23+/m0/s1
InChIKeyBASRVJXVRJLCEA-XZOQPEGZSA-N
MW403.53 g/mol
LogP3.31
Rot. Bonds9

About N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]pyridine-4-carboxamide

N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]pyridine-4-carboxamide (PubChem CID 71717624) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]pyridine-4-carboxamide
PubChem CID71717624
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC NameN-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]pyridine-4-carboxamide
SMILESCC(C)(NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccncc1)c1ccccc1
InChIInChI=1S/C25H29N3O2/c1-25(2,21-11-7-4-8-12-21)27-18-23(29)22(17-19-9-5-3-6-10-19)28-24(30)20-13-15-26-16-14-20/h3-16,22-23,27,29H,17-18H2,1-2H3,(H,28,30)/t22-,23+/m0/s1
InChIKeyBASRVJXVRJLCEA-XZOQPEGZSA-N
XLogP3.31
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]carbamic acid
CID 141047745
1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-pyridin-4-ylpropan-2-ylamino)butan-2-yl]-5-piperidin-1-yl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 90655842
3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]benzene-1,3-dicarboxamide
CID 21085221
[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]carbamic acid
CID 68607763
5-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-1-N,1-N,3-N,3-N-tetrapropylbenzene-1,3,5-tricarboxamide
CID 155521302
(2R,3S)-3-(3,3-diphenylpropylamino)-4-phenyl-1-(2-phenylpropan-2-ylamino)butan-2-ol
CID 164627928
N-[(2S,3R)-3,4-dihydroxy-1-phenylbutan-2-yl]benzamide
CID 15293513
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pyridine-4-carboxamide
CID 102673732
N-[(2S,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]-4-[methyl(pyridin-4-yl)amino]benzamide
CID 71520101
N-[3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]-4-methyl-3-(methylamino)-5-[(Z)-pent-2-en-3-yl]benzamide
CID 142954881
5-chloro-1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]-3-N,3-N-bis(2-methoxyethyl)benzene-1,3-dicarboxamide
CID 69412258
3-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]benzamide
CID 69358827

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]pyridine-4-carboxamide (CID 71717624) is N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]pyridine-4-carboxamide is CC(C)(NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccncc1)c1ccccc1.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]pyridine-4-carboxamide?
The InChIKey is BASRVJXVRJLCEA-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-25(2,21-11-7-4-8-12-21)27-18-23(29)22(17-19-9-5-3-6-10-19)28-24(30)20-13-15-26-16-14-20/h3-16,22-23,27,29H,17-18H2,1-2H3,(H,28,30)/t22-,23+/m0/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]pyridine-4-carboxamide?
N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]pyridine-4-carboxamide has a molecular weight of 403.53 g/mol, XLogP of 3.31, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 71717624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).