(2S)-2-[[1,3-bis(naphthalen-1-ylmethyl)-2-oxo-1,3,2λ5-diazaphospholidin-2-yl]amino]-2-(4-methylphenyl)acetonitrile

C33H31N4OP — CID 46895712

About (2S)-2-[[1,3-bis(naphthalen-1-ylmethyl)-2-oxo-1,3,2λ5-diazaphospholidin-2-yl]amino]-2-(4-methylphenyl)acetonitrile

(2S)-2-[[1,3-bis(naphthalen-1-ylmethyl)-2-oxo-1,3,2λ5-diazaphospholidin-2-yl]amino]-2-(4-methylphenyl)acetonitrile (PubChem CID 46895712) has the molecular formula C33H31N4OP and a molecular weight of 530.61 g/mol. Its IUPAC name is (2S)-2-[[1,3-bis(naphthalen-1-ylmethyl)-2-oxo-1,3,2λ5-diazaphospholidin-2-yl]amino]-2-(4-methylphenyl)acetonitrile.

Molecular Properties

• Compound Name: (2S)-2-[[1,3-bis(naphthalen-1-ylmethyl)-2-oxo-1,3,2λ5-diazaphospholidin-2-yl]amino]-2-(4-methylphenyl)acetonitrile
• PubChem CID: 46895712
• Molecular Formula: C33H31N4OP
• Molecular Weight: 530.61 g/mol
• Exact Mass: 530.22
• IUPAC Name: (2S)-2-[[1,3-bis(naphthalen-1-ylmethyl)-2-oxo-1,3,2λ5-diazaphospholidin-2-yl]amino]-2-(4-methylphenyl)acetonitrile
• SMILES: Cc1ccc([C@@H](C#N)NP2(=O)N(Cc3cccc4ccccc34)CCN2Cc2cccc3ccccc23)cc1
• InChI: InChI=1S/C33H31N4OP/c1-25-16-18-28(19-17-25)33(22-34)35-39(38)36(23-29-12-6-10-26-8-2-4-14-31(26)29)20-21-37(39)24-30-13-7-11-27-9-3-5-15-32(27)30/h2-19,33H,20-21,23-24H2,1H3,(H,35,38)/t33-/m1/s1
• InChIKey: HTBHMUOAQFCETM-MGBGTMOVSA-N
• XLogP: 7.58
• TPSA: 59.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.61
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1,3-bis(naphthalen-1-ylmethyl)-2-oxo-1,3,2λ5-diazaphospholidin-2-yl]amino]-2-(4-methylphenyl)acetonitrile?

The IUPAC name of (2S)-2-[[1,3-bis(naphthalen-1-ylmethyl)-2-oxo-1,3,2λ5-diazaphospholidin-2-yl]amino]-2-(4-methylphenyl)acetonitrile (CID 46895712) is (2S)-2-[[1,3-bis(naphthalen-1-ylmethyl)-2-oxo-1,3,2λ5-diazaphospholidin-2-yl]amino]-2-(4-methylphenyl)acetonitrile.

What is the SMILES notation for (2S)-2-[[1,3-bis(naphthalen-1-ylmethyl)-2-oxo-1,3,2λ5-diazaphospholidin-2-yl]amino]-2-(4-methylphenyl)acetonitrile?

The canonical SMILES for (2S)-2-[[1,3-bis(naphthalen-1-ylmethyl)-2-oxo-1,3,2λ5-diazaphospholidin-2-yl]amino]-2-(4-methylphenyl)acetonitrile is Cc1ccc([C@@H](C#N)NP2(=O)N(Cc3cccc4ccccc34)CCN2Cc2cccc3ccccc23)cc1.

What is the InChIKey of (2S)-2-[[1,3-bis(naphthalen-1-ylmethyl)-2-oxo-1,3,2λ5-diazaphospholidin-2-yl]amino]-2-(4-methylphenyl)acetonitrile?

The InChIKey is HTBHMUOAQFCETM-MGBGTMOVSA-N. The full InChI is InChI=1S/C33H31N4OP/c1-25-16-18-28(19-17-25)33(22-34)35-39(38)36(23-29-12-6-10-26-8-2-4-14-31(26)29)20-21-37(39)24-30-13-7-11-27-9-3-5-15-32(27)30/h2-19,33H,20-21,23-24H2,1H3,(H,35,38)/t33-/m1/s1.

What are the key properties of (2S)-2-[[1,3-bis(naphthalen-1-ylmethyl)-2-oxo-1,3,2λ5-diazaphospholidin-2-yl]amino]-2-(4-methylphenyl)acetonitrile?

(2S)-2-[[1,3-bis(naphthalen-1-ylmethyl)-2-oxo-1,3,2λ5-diazaphospholidin-2-yl]amino]-2-(4-methylphenyl)acetonitrile has a molecular weight of 530.61 g/mol, XLogP of 7.58, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[1,3-bis(naphthalen-1-ylmethyl)-2-oxo-1,3,2λ5-diazaphospholidin-2-yl]amino]-2-(4-methylphenyl)acetonitrile is sourced from PubChem (CID 46895712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).