N,N'-bis[(2S)-1-hydroxy-3,3-diphenylbutan-2-yl]-2,2-bis(2-methylpropyl)propanediamide

C43H54N2O4 — CID 10416959

IUPACN,N'-bis[(2S)-1-hydroxy-3,3-diphenylbutan-2-yl]-2,2-bis(2-methylpropyl)propanediamide
SMILESCC(C)CC(CC(C)C)(C(=O)N[C@H](CO)C(C)(c1ccccc1)c1ccccc1)C(=O)N[C@H](CO)C(C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H54N2O4/c1-31(2)27-43(28-32(3)4,39(48)44-37(29-46)41(5,33-19-11-7-12-20-33)34-21-13-8-14-22-34)40(49)45-38(30-47)42(6,35-23-15-9-16-24-35)36-25-17-10-18-26-36/h7-26,31-32,37-38,46-47H,27-30H2,1-6H3,(H,44,48)(H,45,49)/t37-,38-/m1/s1
InChIKeyHBMHLRMIQAMYOI-XPSQVAKYSA-N
MW662.92 g/mol
LogP7.03
Rot. Bonds16

About N,N'-bis[(2S)-1-hydroxy-3,3-diphenylbutan-2-yl]-2,2-bis(2-methylpropyl)propanediamide

N,N'-bis[(2S)-1-hydroxy-3,3-diphenylbutan-2-yl]-2,2-bis(2-methylpropyl)propanediamide (PubChem CID 10416959) has the molecular formula C43H54N2O4 and a molecular weight of 662.92 g/mol. Its IUPAC name is N,N'-bis[(2S)-1-hydroxy-3,3-diphenylbutan-2-yl]-2,2-bis(2-methylpropyl)propanediamide.

Molecular Properties

Compound NameN,N'-bis[(2S)-1-hydroxy-3,3-diphenylbutan-2-yl]-2,2-bis(2-methylpropyl)propanediamide
PubChem CID10416959
Molecular FormulaC43H54N2O4
Molecular Weight662.92 g/mol
Exact Mass662.41
IUPAC NameN,N'-bis[(2S)-1-hydroxy-3,3-diphenylbutan-2-yl]-2,2-bis(2-methylpropyl)propanediamide
SMILESCC(C)CC(CC(C)C)(C(=O)N[C@H](CO)C(C)(c1ccccc1)c1ccccc1)C(=O)N[C@H](CO)C(C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H54N2O4/c1-31(2)27-43(28-32(3)4,39(48)44-37(29-46)41(5,33-19-11-7-12-20-33)34-21-13-8-14-22-34)40(49)45-38(30-47)42(6,35-23-15-9-16-24-35)36-25-17-10-18-26-36/h7-26,31-32,37-38,46-47H,27-30H2,1-6H3,(H,44,48)(H,45,49)/t37-,38-/m1/s1
InChIKeyHBMHLRMIQAMYOI-XPSQVAKYSA-N
XLogP7.03
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.92
LogP ≤ 57.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-N-[(1S,2R,3R,4S)-4-[[(2S)-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-3-methyl-butanoyl]amino]-1-benzyl-2,3-dihydroxy-5-phenyl-pentyl]-3-methyl-butanamide
CID 471935
2,2-dimethylpropyl-[(2~{R},3~{S})-3-(2,2-diphenylethanoylamino)-2-oxidanyl-4-phenyl-butyl]azanium
CID 155920141
N,N-bis(AcetylValVal)-2,4-diamino-1,5-diphenyl-3-pentanol
CID 452448
Hydroxylethylamine scaffold 61
CID 6539327
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-methyl-3-phenylpropanamide
CID 5459524
(2S)-3-phenyl-2-(3,3,3-triphenylpropanoylamino)propanoic acid
CID 16066615
2-Acetylamino-N-(1-{3-[2-(2-acetylamino-3-methyl-butyrylamino)-3-methyl-butyrylamino]-1-benzyl-2-hydroxy-4-phenyl-butylcarbamoyl}-2-methyl-propyl)-3-methyl-butyramide
CID 44324199
2-[(2,2-diphenylacetyl)amino]-N-[4-[(2-hydroxy-2-phenylethyl)amino]-3,4-dioxo-1-phenylbutan-2-yl]-4-methylpentanamide
CID 44353631
(2S)-2-((S)-2-((2R,3S)-3-amino-6-(biphenyl-4-yl)-2-hydroxyhexylamino)-3-methylbutanamido)-4-methyl-N-(3-phenylpropyl)hexanamide
CID 52945900
N-[(2S,3S)-4-[(4-tert-butylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-2,2-diphenylacetamide
CID 164610907
N-[(2S,3R)-3-hydroxy-1-phenyl-4-[(3-propan-2-ylphenyl)methylamino]butan-2-yl]-2,2-diphenylacetamide
CID 164611185
N-[(2S,3S)-4-(tert-butylamino)-3-hydroxy-1-phenylbutan-2-yl]-2,2-diphenylacetamide
CID 164615874

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(2S)-1-hydroxy-3,3-diphenylbutan-2-yl]-2,2-bis(2-methylpropyl)propanediamide?
The IUPAC name of N,N'-bis[(2S)-1-hydroxy-3,3-diphenylbutan-2-yl]-2,2-bis(2-methylpropyl)propanediamide (CID 10416959) is N,N'-bis[(2S)-1-hydroxy-3,3-diphenylbutan-2-yl]-2,2-bis(2-methylpropyl)propanediamide.
What is the SMILES notation for N,N'-bis[(2S)-1-hydroxy-3,3-diphenylbutan-2-yl]-2,2-bis(2-methylpropyl)propanediamide?
The canonical SMILES for N,N'-bis[(2S)-1-hydroxy-3,3-diphenylbutan-2-yl]-2,2-bis(2-methylpropyl)propanediamide is CC(C)CC(CC(C)C)(C(=O)N[C@H](CO)C(C)(c1ccccc1)c1ccccc1)C(=O)N[C@H](CO)C(C)(c1ccccc1)c1ccccc1.
What is the InChIKey of N,N'-bis[(2S)-1-hydroxy-3,3-diphenylbutan-2-yl]-2,2-bis(2-methylpropyl)propanediamide?
The InChIKey is HBMHLRMIQAMYOI-XPSQVAKYSA-N. The full InChI is InChI=1S/C43H54N2O4/c1-31(2)27-43(28-32(3)4,39(48)44-37(29-46)41(5,33-19-11-7-12-20-33)34-21-13-8-14-22-34)40(49)45-38(30-47)42(6,35-23-15-9-16-24-35)36-25-17-10-18-26-36/h7-26,31-32,37-38,46-47H,27-30H2,1-6H3,(H,44,48)(H,45,49)/t37-,38-/m1/s1.
What are the key properties of N,N'-bis[(2S)-1-hydroxy-3,3-diphenylbutan-2-yl]-2,2-bis(2-methylpropyl)propanediamide?
N,N'-bis[(2S)-1-hydroxy-3,3-diphenylbutan-2-yl]-2,2-bis(2-methylpropyl)propanediamide has a molecular weight of 662.92 g/mol, XLogP of 7.03, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(2S)-1-hydroxy-3,3-diphenylbutan-2-yl]-2,2-bis(2-methylpropyl)propanediamide is sourced from PubChem (CID 10416959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).