N-[[3-[[bis(2-phenylacetyl)amino]methyl]-1-adamantyl]methyl]-2,2-diphenylacetamide

C42H44N2O3 — CID 21156390

IUPACN-[[3-[[bis(2-phenylacetyl)amino]methyl]-1-adamantyl]methyl]-2,2-diphenylacetamide
SMILESO=C(NCC12CC3CC(C1)CC(CN(C(=O)Cc1ccccc1)C(=O)Cc1ccccc1)(C3)C2)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H44N2O3/c45-37(22-31-13-5-1-6-14-31)44(38(46)23-32-15-7-2-8-16-32)30-42-26-33-21-34(27-42)25-41(24-33,28-42)29-43-40(47)39(35-17-9-3-10-18-35)36-19-11-4-12-20-36/h1-20,33-34,39H,21-30H2,(H,43,47)
InChIKeyXSQGHYBPMFAKCP-UHFFFAOYSA-N
MW624.83 g/mol
LogP7.36
Rot. Bonds11

About N-[[3-[[bis(2-phenylacetyl)amino]methyl]-1-adamantyl]methyl]-2,2-diphenylacetamide

N-[[3-[[bis(2-phenylacetyl)amino]methyl]-1-adamantyl]methyl]-2,2-diphenylacetamide (PubChem CID 21156390) has the molecular formula C42H44N2O3 and a molecular weight of 624.83 g/mol. Its IUPAC name is N-[[3-[[bis(2-phenylacetyl)amino]methyl]-1-adamantyl]methyl]-2,2-diphenylacetamide.

Molecular Properties

Compound NameN-[[3-[[bis(2-phenylacetyl)amino]methyl]-1-adamantyl]methyl]-2,2-diphenylacetamide
PubChem CID21156390
Molecular FormulaC42H44N2O3
Molecular Weight624.83 g/mol
Exact Mass624.34
IUPAC NameN-[[3-[[bis(2-phenylacetyl)amino]methyl]-1-adamantyl]methyl]-2,2-diphenylacetamide
SMILESO=C(NCC12CC3CC(C1)CC(CN(C(=O)Cc1ccccc1)C(=O)Cc1ccccc1)(C3)C2)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H44N2O3/c45-37(22-31-13-5-1-6-14-31)44(38(46)23-32-15-7-2-8-16-32)30-42-26-33-21-34(27-42)25-41(24-33,28-42)29-43-40(47)39(35-17-9-3-10-18-35)36-19-11-4-12-20-36/h1-20,33-34,39H,21-30H2,(H,43,47)
InChIKeyXSQGHYBPMFAKCP-UHFFFAOYSA-N
XLogP7.36
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.83
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[bis(2-phenylacetyl)amino]ethyl]-2,2-diphenylacetamide
CID 22301107
N-[2-(1-adamantyl)ethyl]-2,2-diphenylacetamide
CID 23766189
(2S)-2-(carbamoylamino)-N-[[(5R,7R)-3-chloro-1-adamantyl]methyl]-3-phenylpropanamide
CID 99850307
(2S)-N-(1-adamantylmethyl)-2-(carbamoylamino)-3-phenylpropanamide
CID 37267352
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2,2-diphenylacetamide
CID 110416741
N-[2-(1-adamantyloxy)propyl]-2,2-diphenylacetamide
CID 4916655
2,2-diphenyl-N-[(1R,8R)-3-tricyclo[4.3.1.13,8]undecanyl]acetamide
CID 98158809
N-(1-adamantylmethyl)-2-[[(1R)-1-phenylethyl]amino]acetamide
CID 8897653
N-benzyl-2,4-bis(3-hydroxy-1-adamantyl)-3-oxobutanamide
CID 162639590
N-[2-[[4-(1-adamantylmethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2,2-diphenylacetamide
CID 23798816
(2R)-N-(1-adamantylmethyl)-2-phenoxybutanamide
CID 8923558
(2R)-2-(1-adamantyl)-2-[(2,2-diphenylacetyl)amino]acetic acid
CID 7090694

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[bis(2-phenylacetyl)amino]methyl]-1-adamantyl]methyl]-2,2-diphenylacetamide?
The IUPAC name of N-[[3-[[bis(2-phenylacetyl)amino]methyl]-1-adamantyl]methyl]-2,2-diphenylacetamide (CID 21156390) is N-[[3-[[bis(2-phenylacetyl)amino]methyl]-1-adamantyl]methyl]-2,2-diphenylacetamide.
What is the SMILES notation for N-[[3-[[bis(2-phenylacetyl)amino]methyl]-1-adamantyl]methyl]-2,2-diphenylacetamide?
The canonical SMILES for N-[[3-[[bis(2-phenylacetyl)amino]methyl]-1-adamantyl]methyl]-2,2-diphenylacetamide is O=C(NCC12CC3CC(C1)CC(CN(C(=O)Cc1ccccc1)C(=O)Cc1ccccc1)(C3)C2)C(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[[3-[[bis(2-phenylacetyl)amino]methyl]-1-adamantyl]methyl]-2,2-diphenylacetamide?
The InChIKey is XSQGHYBPMFAKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44N2O3/c45-37(22-31-13-5-1-6-14-31)44(38(46)23-32-15-7-2-8-16-32)30-42-26-33-21-34(27-42)25-41(24-33,28-42)29-43-40(47)39(35-17-9-3-10-18-35)36-19-11-4-12-20-36/h1-20,33-34,39H,21-30H2,(H,43,47).
What are the key properties of N-[[3-[[bis(2-phenylacetyl)amino]methyl]-1-adamantyl]methyl]-2,2-diphenylacetamide?
N-[[3-[[bis(2-phenylacetyl)amino]methyl]-1-adamantyl]methyl]-2,2-diphenylacetamide has a molecular weight of 624.83 g/mol, XLogP of 7.36, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[bis(2-phenylacetyl)amino]methyl]-1-adamantyl]methyl]-2,2-diphenylacetamide is sourced from PubChem (CID 21156390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).