methyl-methylidene-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-2-[[3-(1,3-thiazol-5-ylmethoxy)oxiran-2-yl]amino]pentyl]phosphanium

C30H49N7O5PS2+ — CID 90731225

About methyl-methylidene-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-2-[[3-(1,3-thiazol-5-ylmethoxy)oxiran-2-yl]amino]pentyl]phosphanium

methyl-methylidene-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-2-[[3-(1,3-thiazol-5-ylmethoxy)oxiran-2-yl]amino]pentyl]phosphanium (PubChem CID 90731225) has the molecular formula C30H49N7O5PS2+ and a molecular weight of 682.87 g/mol. Its IUPAC name is methyl-methylidene-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-2-[[3-(1,3-thiazol-5-ylmethoxy)oxiran-2-yl]amino]pentyl]phosphanium.

Molecular Properties

• Compound Name: methyl-methylidene-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-2-[[3-(1,3-thiazol-5-ylmethoxy)oxiran-2-yl]amino]pentyl]phosphanium
• PubChem CID: 90731225
• Molecular Formula: C30H49N7O5PS2+
• Molecular Weight: 682.87 g/mol
• Exact Mass: 682.30
• IUPAC Name: methyl-methylidene-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-2-[[3-(1,3-thiazol-5-ylmethoxy)oxiran-2-yl]amino]pentyl]phosphanium
• SMILES: C=[P+](C)CC(CCCNC(=O)C(CCN1CCOCC1)NC(=O)N(C)Cc1csc(C(C)C)n1)NC1OC1OCc1cncs1
• InChI: InChI=1S/C30H48N7O5PS2/c1-21(2)28-34-23(19-44-28)16-36(3)30(39)35-25(8-10-37-11-13-40-14-12-37)26(38)32-9-6-7-22(18-43(4)5)33-27-29(42-27)41-17-24-15-31-20-45-24/h15,19-22,25,27,29,33H,4,6-14,16-18H2,1-3,5H3,(H-,32,35,38,39)/p+1
• InChIKey: LVKJXYSDBHSEMK-UHFFFAOYSA-O
• XLogP: 3.25
• TPSA: 133.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.87
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl-methylidene-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-2-[[3-(1,3-thiazol-5-ylmethoxy)oxiran-2-yl]amino]pentyl]phosphanium?

The IUPAC name of methyl-methylidene-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-2-[[3-(1,3-thiazol-5-ylmethoxy)oxiran-2-yl]amino]pentyl]phosphanium (CID 90731225) is methyl-methylidene-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-2-[[3-(1,3-thiazol-5-ylmethoxy)oxiran-2-yl]amino]pentyl]phosphanium.

What is the SMILES notation for methyl-methylidene-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-2-[[3-(1,3-thiazol-5-ylmethoxy)oxiran-2-yl]amino]pentyl]phosphanium?

The canonical SMILES for methyl-methylidene-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-2-[[3-(1,3-thiazol-5-ylmethoxy)oxiran-2-yl]amino]pentyl]phosphanium is C=[P+](C)CC(CCCNC(=O)C(CCN1CCOCC1)NC(=O)N(C)Cc1csc(C(C)C)n1)NC1OC1OCc1cncs1.

What is the InChIKey of methyl-methylidene-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-2-[[3-(1,3-thiazol-5-ylmethoxy)oxiran-2-yl]amino]pentyl]phosphanium?

The InChIKey is LVKJXYSDBHSEMK-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H48N7O5PS2/c1-21(2)28-34-23(19-44-28)16-36(3)30(39)35-25(8-10-37-11-13-40-14-12-37)26(38)32-9-6-7-22(18-43(4)5)33-27-29(42-27)41-17-24-15-31-20-45-24/h15,19-22,25,27,29,33H,4,6-14,16-18H2,1-3,5H3,(H-,32,35,38,39)/p+1.

What are the key properties of methyl-methylidene-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-2-[[3-(1,3-thiazol-5-ylmethoxy)oxiran-2-yl]amino]pentyl]phosphanium?

methyl-methylidene-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-2-[[3-(1,3-thiazol-5-ylmethoxy)oxiran-2-yl]amino]pentyl]phosphanium has a molecular weight of 682.87 g/mol, XLogP of 3.25, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl-methylidene-[5-[[2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-morpholin-4-ylbutanoyl]amino]-2-[[3-(1,3-thiazol-5-ylmethoxy)oxiran-2-yl]amino]pentyl]phosphanium is sourced from PubChem (CID 90731225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).