phosphonooxymethyl N-[3-[[amino-[4-(cyclopropylcarbamoyl)-3-methyl-1H-pyrrol-2-yl]methylidene]amino]-4-methylbenzoyl]-N-cyclopropylcarbamate

C23H28N5O8P — CID 136606989

About phosphonooxymethyl N-[3-[[amino-[4-(cyclopropylcarbamoyl)-3-methyl-1H-pyrrol-2-yl]methylidene]amino]-4-methylbenzoyl]-N-cyclopropylcarbamate

phosphonooxymethyl N-[3-[[amino-[4-(cyclopropylcarbamoyl)-3-methyl-1H-pyrrol-2-yl]methylidene]amino]-4-methylbenzoyl]-N-cyclopropylcarbamate (PubChem CID 136606989) has the molecular formula C23H28N5O8P and a molecular weight of 533.48 g/mol. Its IUPAC name is phosphonooxymethyl N-[3-[[amino-[4-(cyclopropylcarbamoyl)-3-methyl-1H-pyrrol-2-yl]methylidene]amino]-4-methylbenzoyl]-N-cyclopropylcarbamate.

Molecular Properties

• Compound Name: phosphonooxymethyl N-[3-[[amino-[4-(cyclopropylcarbamoyl)-3-methyl-1H-pyrrol-2-yl]methylidene]amino]-4-methylbenzoyl]-N-cyclopropylcarbamate
• PubChem CID: 136606989
• Molecular Formula: C23H28N5O8P
• Molecular Weight: 533.48 g/mol
• Exact Mass: 533.17
• IUPAC Name: phosphonooxymethyl N-[3-[[amino-[4-(cyclopropylcarbamoyl)-3-methyl-1H-pyrrol-2-yl]methylidene]amino]-4-methylbenzoyl]-N-cyclopropylcarbamate
• SMILES: Cc1ccc(C(=O)N(C(=O)OCOP(=O)(O)O)C2CC2)cc1/N=C(\N)c1[nH]cc(C(=O)NC2CC2)c1C
• InChI: InChI=1S/C23H28N5O8P/c1-12-3-4-14(22(30)28(16-7-8-16)23(31)35-11-36-37(32,33)34)9-18(12)27-20(24)19-13(2)17(10-25-19)21(29)26-15-5-6-15/h3-4,9-10,15-16,25H,5-8,11H2,1-2H3,(H2,24,27)(H,26,29)(H2,32,33,34)
• InChIKey: WFIKFPCGDRPQJU-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 196.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.48
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of phosphonooxymethyl N-[3-[[amino-[4-(cyclopropylcarbamoyl)-3-methyl-1H-pyrrol-2-yl]methylidene]amino]-4-methylbenzoyl]-N-cyclopropylcarbamate?

The IUPAC name of phosphonooxymethyl N-[3-[[amino-[4-(cyclopropylcarbamoyl)-3-methyl-1H-pyrrol-2-yl]methylidene]amino]-4-methylbenzoyl]-N-cyclopropylcarbamate (CID 136606989) is phosphonooxymethyl N-[3-[[amino-[4-(cyclopropylcarbamoyl)-3-methyl-1H-pyrrol-2-yl]methylidene]amino]-4-methylbenzoyl]-N-cyclopropylcarbamate.

What is the SMILES notation for phosphonooxymethyl N-[3-[[amino-[4-(cyclopropylcarbamoyl)-3-methyl-1H-pyrrol-2-yl]methylidene]amino]-4-methylbenzoyl]-N-cyclopropylcarbamate?

The canonical SMILES for phosphonooxymethyl N-[3-[[amino-[4-(cyclopropylcarbamoyl)-3-methyl-1H-pyrrol-2-yl]methylidene]amino]-4-methylbenzoyl]-N-cyclopropylcarbamate is Cc1ccc(C(=O)N(C(=O)OCOP(=O)(O)O)C2CC2)cc1/N=C(\N)c1[nH]cc(C(=O)NC2CC2)c1C.

What is the InChIKey of phosphonooxymethyl N-[3-[[amino-[4-(cyclopropylcarbamoyl)-3-methyl-1H-pyrrol-2-yl]methylidene]amino]-4-methylbenzoyl]-N-cyclopropylcarbamate?

The InChIKey is WFIKFPCGDRPQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N5O8P/c1-12-3-4-14(22(30)28(16-7-8-16)23(31)35-11-36-37(32,33)34)9-18(12)27-20(24)19-13(2)17(10-25-19)21(29)26-15-5-6-15/h3-4,9-10,15-16,25H,5-8,11H2,1-2H3,(H2,24,27)(H,26,29)(H2,32,33,34).

What are the key properties of phosphonooxymethyl N-[3-[[amino-[4-(cyclopropylcarbamoyl)-3-methyl-1H-pyrrol-2-yl]methylidene]amino]-4-methylbenzoyl]-N-cyclopropylcarbamate?

phosphonooxymethyl N-[3-[[amino-[4-(cyclopropylcarbamoyl)-3-methyl-1H-pyrrol-2-yl]methylidene]amino]-4-methylbenzoyl]-N-cyclopropylcarbamate has a molecular weight of 533.48 g/mol, XLogP of 2.37, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for phosphonooxymethyl N-[3-[[amino-[4-(cyclopropylcarbamoyl)-3-methyl-1H-pyrrol-2-yl]methylidene]amino]-4-methylbenzoyl]-N-cyclopropylcarbamate is sourced from PubChem (CID 136606989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).