actinium;[4-[4-[[1-[3-(1-aminoethenyl)phenyl]-2-(hydroxymethyl)-5-phenylpentan-3-yl]carbamoyl]phenyl]phenyl]methylazanide

C34H36AcN3O2- — CID 20707979

IUPACactinium;[4-[4-[[1-[3-(1-aminoethenyl)phenyl]-2-(hydroxymethyl)-5-phenylpentan-3-yl]carbamoyl]phenyl]phenyl]methylazanide
SMILESC=C(N)c1cccc(CC(CO)C(CCc2ccccc2)NC(=O)c2ccc(-c3ccc(C[NH-])cc3)cc2)c1.[Ac]
InChIInChI=1S/C34H36N3O2.Ac/c1-24(36)31-9-5-8-27(20-31)21-32(23-38)33(19-12-25-6-3-2-4-7-25)37-34(39)30-17-15-29(16-18-30)28-13-10-26(22-35)11-14-28;/h2-11,13-18,20,32-33,35,38H,1,12,19,21-23,36H2,(H,37,39);/q-1;
InChIKeyGPBAQGHWLLOSFM-UHFFFAOYSA-N
MW745.68 g/mol
LogP6.42
Rot. Bonds12

About actinium;[4-[4-[[1-[3-(1-aminoethenyl)phenyl]-2-(hydroxymethyl)-5-phenylpentan-3-yl]carbamoyl]phenyl]phenyl]methylazanide

actinium;[4-[4-[[1-[3-(1-aminoethenyl)phenyl]-2-(hydroxymethyl)-5-phenylpentan-3-yl]carbamoyl]phenyl]phenyl]methylazanide (PubChem CID 20707979) has the molecular formula C34H36AcN3O2- and a molecular weight of 745.68 g/mol. Its IUPAC name is actinium;[4-[4-[[1-[3-(1-aminoethenyl)phenyl]-2-(hydroxymethyl)-5-phenylpentan-3-yl]carbamoyl]phenyl]phenyl]methylazanide.

Molecular Properties

Compound Nameactinium;[4-[4-[[1-[3-(1-aminoethenyl)phenyl]-2-(hydroxymethyl)-5-phenylpentan-3-yl]carbamoyl]phenyl]phenyl]methylazanide
PubChem CID20707979
Molecular FormulaC34H36AcN3O2-
Molecular Weight745.68 g/mol
Exact Mass745.31
IUPAC Nameactinium;[4-[4-[[1-[3-(1-aminoethenyl)phenyl]-2-(hydroxymethyl)-5-phenylpentan-3-yl]carbamoyl]phenyl]phenyl]methylazanide
SMILESC=C(N)c1cccc(CC(CO)C(CCc2ccccc2)NC(=O)c2ccc(-c3ccc(C[NH-])cc3)cc2)c1.[Ac]
InChIInChI=1S/C34H36N3O2.Ac/c1-24(36)31-9-5-8-27(20-31)21-32(23-38)33(19-12-25-6-3-2-4-7-25)37-34(39)30-17-15-29(16-18-30)28-13-10-26(22-35)11-14-28;/h2-11,13-18,20,32-33,35,38H,1,12,19,21-23,36H2,(H,37,39);/q-1;
InChIKeyGPBAQGHWLLOSFM-UHFFFAOYSA-N
XLogP6.42
TPSA99.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.68
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-[(2S,3R)-4-[(cyclopropylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-acetylphenyl)-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 23644703
1-N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-(2-acetylphenyl)-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 23644705
5-(2-acetylphenyl)-1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[(1S)-1-phenylethyl]amino}butan-2-yl]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 23644707
5-(2-acetylphenyl)-1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[(1R)-1-phenylethyl]amino}butan-2-yl]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 23644708
5-(2-acetylphenyl)-1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(prop-2-en-1-ylamino)butan-2-yl]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 23647401
5-(2-acetylphenyl)-1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 23647402
1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-(2-acetylphenyl)-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 23647403
N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-4-(piperidine-1-carbonyl)benzamide
CID 71520964
1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10207961
1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(3-phenylpropylamino)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10280009
1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10301415
3-(aminomethyl)-N-[(2R)-1-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylbenzamide
CID 10649344

Frequently Asked Questions

What is the IUPAC name of actinium;[4-[4-[[1-[3-(1-aminoethenyl)phenyl]-2-(hydroxymethyl)-5-phenylpentan-3-yl]carbamoyl]phenyl]phenyl]methylazanide?
The IUPAC name of actinium;[4-[4-[[1-[3-(1-aminoethenyl)phenyl]-2-(hydroxymethyl)-5-phenylpentan-3-yl]carbamoyl]phenyl]phenyl]methylazanide (CID 20707979) is actinium;[4-[4-[[1-[3-(1-aminoethenyl)phenyl]-2-(hydroxymethyl)-5-phenylpentan-3-yl]carbamoyl]phenyl]phenyl]methylazanide.
What is the SMILES notation for actinium;[4-[4-[[1-[3-(1-aminoethenyl)phenyl]-2-(hydroxymethyl)-5-phenylpentan-3-yl]carbamoyl]phenyl]phenyl]methylazanide?
The canonical SMILES for actinium;[4-[4-[[1-[3-(1-aminoethenyl)phenyl]-2-(hydroxymethyl)-5-phenylpentan-3-yl]carbamoyl]phenyl]phenyl]methylazanide is C=C(N)c1cccc(CC(CO)C(CCc2ccccc2)NC(=O)c2ccc(-c3ccc(C[NH-])cc3)cc2)c1.[Ac].
What is the InChIKey of actinium;[4-[4-[[1-[3-(1-aminoethenyl)phenyl]-2-(hydroxymethyl)-5-phenylpentan-3-yl]carbamoyl]phenyl]phenyl]methylazanide?
The InChIKey is GPBAQGHWLLOSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N3O2.Ac/c1-24(36)31-9-5-8-27(20-31)21-32(23-38)33(19-12-25-6-3-2-4-7-25)37-34(39)30-17-15-29(16-18-30)28-13-10-26(22-35)11-14-28;/h2-11,13-18,20,32-33,35,38H,1,12,19,21-23,36H2,(H,37,39);/q-1;.
What are the key properties of actinium;[4-[4-[[1-[3-(1-aminoethenyl)phenyl]-2-(hydroxymethyl)-5-phenylpentan-3-yl]carbamoyl]phenyl]phenyl]methylazanide?
actinium;[4-[4-[[1-[3-(1-aminoethenyl)phenyl]-2-(hydroxymethyl)-5-phenylpentan-3-yl]carbamoyl]phenyl]phenyl]methylazanide has a molecular weight of 745.68 g/mol, XLogP of 6.42, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;[4-[4-[[1-[3-(1-aminoethenyl)phenyl]-2-(hydroxymethyl)-5-phenylpentan-3-yl]carbamoyl]phenyl]phenyl]methylazanide is sourced from PubChem (CID 20707979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).