disodium;[(1S)-1-[(2S,3S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-3-yl]oxybutyl] phosphate

C41H55N6Na2O9PS2 — CID 11714923

About disodium;[(1S)-1-[(2S,3S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-3-yl]oxybutyl] phosphate

disodium;[(1S)-1-[(2S,3S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-3-yl]oxybutyl] phosphate (PubChem CID 11714923) has the molecular formula C41H55N6Na2O9PS2 and a molecular weight of 917.01 g/mol. Its IUPAC name is disodium;[(1S)-1-[(2S,3S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-3-yl]oxybutyl] phosphate.

Molecular Properties

• Compound Name: disodium;[(1S)-1-[(2S,3S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-3-yl]oxybutyl] phosphate
• PubChem CID: 11714923
• Molecular Formula: C41H55N6Na2O9PS2
• Molecular Weight: 917.01 g/mol
• Exact Mass: 916.30
• IUPAC Name: disodium;[(1S)-1-[(2S,3S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-3-yl]oxybutyl] phosphate
• SMILES: CCC[C@@H](O[C@@H](CC(Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(C)C)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)OP(=O)([O-])[O-].[Na+].[Na+]
• InChI: InChI=1S/C41H57N6O9PS2.2Na/c1-7-14-36(56-57(51,52)53)55-35(34(20-30-17-12-9-13-18-30)45-41(50)54-24-33-22-42-26-59-33)21-31(19-29-15-10-8-11-16-29)43-38(48)37(27(2)3)46-40(49)47(6)23-32-25-58-39(44-32)28(4)5;;/h8-13,15-18,22,25-28,31,34-37H,7,14,19-21,23-24H2,1-6H3,(H,43,48)(H,45,50)(H,46,49)(H2,51,52,53);;/q;2*+1/p-2/t31?,34-,35-,36-,37-;;/m0../s1
• InChIKey: SDTYFUNTCZXICE-LCRIGOPISA-L
• XLogP: -0.09
• TPSA: 207.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.01
LogP ≤ 5	-0.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;[(1S)-1-[(2S,3S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-3-yl]oxybutyl] phosphate?

The IUPAC name of disodium;[(1S)-1-[(2S,3S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-3-yl]oxybutyl] phosphate (CID 11714923) is disodium;[(1S)-1-[(2S,3S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-3-yl]oxybutyl] phosphate.

What is the SMILES notation for disodium;[(1S)-1-[(2S,3S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-3-yl]oxybutyl] phosphate?

The canonical SMILES for disodium;[(1S)-1-[(2S,3S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-3-yl]oxybutyl] phosphate is CCC[C@@H](O[C@@H](CC(Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(C)C)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)OP(=O)([O-])[O-].[Na+].[Na+].

What is the InChIKey of disodium;[(1S)-1-[(2S,3S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-3-yl]oxybutyl] phosphate?

The InChIKey is SDTYFUNTCZXICE-LCRIGOPISA-L. The full InChI is InChI=1S/C41H57N6O9PS2.2Na/c1-7-14-36(56-57(51,52)53)55-35(34(20-30-17-12-9-13-18-30)45-41(50)54-24-33-22-42-26-59-33)21-31(19-29-15-10-8-11-16-29)43-38(48)37(27(2)3)46-40(49)47(6)23-32-25-58-39(44-32)28(4)5;;/h8-13,15-18,22,25-28,31,34-37H,7,14,19-21,23-24H2,1-6H3,(H,43,48)(H,45,50)(H,46,49)(H2,51,52,53);;/q;2*+1/p-2/t31?,34-,35-,36-,37-;;/m0../s1.

What are the key properties of disodium;[(1S)-1-[(2S,3S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-3-yl]oxybutyl] phosphate?

disodium;[(1S)-1-[(2S,3S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-3-yl]oxybutyl] phosphate has a molecular weight of 917.01 g/mol, XLogP of -0.09, 23 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[(1S)-1-[(2S,3S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-3-yl]oxybutyl] phosphate is sourced from PubChem (CID 11714923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).