[3-[[3-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-2-[[3-[1-[methyl(methylidene)phosphaniumyl]ethylcarbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]propyl]-methyl-methylidenephosphanium

C27H47N5O6P2S+2 — CID 91236104

About [3-[[3-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-2-[[3-[1-[methyl(methylidene)phosphaniumyl]ethylcarbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]propyl]-methyl-methylidenephosphanium

[3-[[3-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-2-[[3-[1-[methyl(methylidene)phosphaniumyl]ethylcarbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]propyl]-methyl-methylidenephosphanium (PubChem CID 91236104) has the molecular formula C27H47N5O6P2S+2 and a molecular weight of 631.72 g/mol. Its IUPAC name is [3-[[3-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-2-[[3-[1-[methyl(methylidene)phosphaniumyl]ethylcarbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]propyl]-methyl-methylidenephosphanium.

Molecular Properties

• Compound Name: [3-[[3-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-2-[[3-[1-[methyl(methylidene)phosphaniumyl]ethylcarbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]propyl]-methyl-methylidenephosphanium
• PubChem CID: 91236104
• Molecular Formula: C27H47N5O6P2S+2
• Molecular Weight: 631.72 g/mol
• Exact Mass: 631.27
• IUPAC Name: [3-[[3-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-2-[[3-[1-[methyl(methylidene)phosphaniumyl]ethylcarbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]propyl]-methyl-methylidenephosphanium
• SMILES: C=[P+](C)CC(CNC(C(=O)NCC(C)C)C(C)O)NC(=O)c1cc(C(=O)NC(C)[P+](=C)C)cc(N(C)S(C)(=O)=O)c1
• InChI: InChI=1S/C27H45N5O6P2S/c1-17(2)14-29-27(36)24(18(3)33)28-15-22(16-39(6)7)31-26(35)21-11-20(25(34)30-19(4)40(8)9)12-23(13-21)32(5)41(10,37)38/h11-13,17-19,22,24,28,33H,6,8,14-16H2,1-5,7,9-10H3,(H-2,29,30,31,34,35,36)/p+2
• InChIKey: MOJLCXXWAFRADS-UHFFFAOYSA-P
• XLogP: 1.46
• TPSA: 156.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.72
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[3-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-2-[[3-[1-[methyl(methylidene)phosphaniumyl]ethylcarbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]propyl]-methyl-methylidenephosphanium?

The IUPAC name of [3-[[3-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-2-[[3-[1-[methyl(methylidene)phosphaniumyl]ethylcarbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]propyl]-methyl-methylidenephosphanium (CID 91236104) is [3-[[3-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-2-[[3-[1-[methyl(methylidene)phosphaniumyl]ethylcarbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]propyl]-methyl-methylidenephosphanium.

What is the SMILES notation for [3-[[3-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-2-[[3-[1-[methyl(methylidene)phosphaniumyl]ethylcarbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]propyl]-methyl-methylidenephosphanium?

The canonical SMILES for [3-[[3-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-2-[[3-[1-[methyl(methylidene)phosphaniumyl]ethylcarbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]propyl]-methyl-methylidenephosphanium is C=[P+](C)CC(CNC(C(=O)NCC(C)C)C(C)O)NC(=O)c1cc(C(=O)NC(C)[P+](=C)C)cc(N(C)S(C)(=O)=O)c1.

What is the InChIKey of [3-[[3-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-2-[[3-[1-[methyl(methylidene)phosphaniumyl]ethylcarbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]propyl]-methyl-methylidenephosphanium?

The InChIKey is MOJLCXXWAFRADS-UHFFFAOYSA-P. The full InChI is InChI=1S/C27H45N5O6P2S/c1-17(2)14-29-27(36)24(18(3)33)28-15-22(16-39(6)7)31-26(35)21-11-20(25(34)30-19(4)40(8)9)12-23(13-21)32(5)41(10,37)38/h11-13,17-19,22,24,28,33H,6,8,14-16H2,1-5,7,9-10H3,(H-2,29,30,31,34,35,36)/p+2.

What are the key properties of [3-[[3-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-2-[[3-[1-[methyl(methylidene)phosphaniumyl]ethylcarbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]propyl]-methyl-methylidenephosphanium?

[3-[[3-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-2-[[3-[1-[methyl(methylidene)phosphaniumyl]ethylcarbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]propyl]-methyl-methylidenephosphanium has a molecular weight of 631.72 g/mol, XLogP of 1.46, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[3-hydroxy-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-2-[[3-[1-[methyl(methylidene)phosphaniumyl]ethylcarbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]propyl]-methyl-methylidenephosphanium is sourced from PubChem (CID 91236104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).