disodium;[[3-[1-[4-[4-[[4-[2-methyl-2-(sulfonatomethylamino)propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]methanesulfonate

C30H42N8Na2O9S2 — CID 175862866

About disodium;[[3-[1-[4-[4-[[4-[2-methyl-2-(sulfonatomethylamino)propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]methanesulfonate

disodium;[[3-[1-[4-[4-[[4-[2-methyl-2-(sulfonatomethylamino)propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]methanesulfonate (PubChem CID 175862866) has the molecular formula C30H42N8Na2O9S2 and a molecular weight of 768.83 g/mol. Its IUPAC name is disodium;[[3-[1-[4-[4-[[4-[2-methyl-2-(sulfonatomethylamino)propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]methanesulfonate.

Molecular Properties

• Compound Name: disodium;[[3-[1-[4-[4-[[4-[2-methyl-2-(sulfonatomethylamino)propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]methanesulfonate
• PubChem CID: 175862866
• Molecular Formula: C30H42N8Na2O9S2
• Molecular Weight: 768.83 g/mol
• Exact Mass: 768.23
• IUPAC Name: disodium;[[3-[1-[4-[4-[[4-[2-methyl-2-(sulfonatomethylamino)propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]methanesulfonate
• SMILES: CC(Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)NCS(=O)(=O)[O-])CC3)nc2=O)cc1)N1CC2C(CNCS(=O)(=O)[O-])C2C1.[Na+].[Na+]
• InChI: InChI=1S/C30H44N8O9S2.2Na/c1-20(37-16-24-23(25(24)17-37)15-31-18-48(42,43)44)14-21-4-6-22(7-5-21)38-9-8-26(34-29(38)41)33-28(40)36-12-10-35(11-13-36)27(39)30(2,3)32-19-49(45,46)47;;/h4-9,20,23-25,31-32H,10-19H2,1-3H3,(H,42,43,44)(H,45,46,47)(H,33,34,40,41);;/q;2*+1/p-2
• InChIKey: LFVZPHXASYOPOI-UHFFFAOYSA-L
• XLogP: -7.01
• TPSA: 229.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.83
LogP ≤ 5	-7.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;[[3-[1-[4-[4-[[4-[2-methyl-2-(sulfonatomethylamino)propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]methanesulfonate?

The IUPAC name of disodium;[[3-[1-[4-[4-[[4-[2-methyl-2-(sulfonatomethylamino)propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]methanesulfonate (CID 175862866) is disodium;[[3-[1-[4-[4-[[4-[2-methyl-2-(sulfonatomethylamino)propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]methanesulfonate.

What is the SMILES notation for disodium;[[3-[1-[4-[4-[[4-[2-methyl-2-(sulfonatomethylamino)propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]methanesulfonate?

The canonical SMILES for disodium;[[3-[1-[4-[4-[[4-[2-methyl-2-(sulfonatomethylamino)propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]methanesulfonate is CC(Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)NCS(=O)(=O)[O-])CC3)nc2=O)cc1)N1CC2C(CNCS(=O)(=O)[O-])C2C1.[Na+].[Na+].

What is the InChIKey of disodium;[[3-[1-[4-[4-[[4-[2-methyl-2-(sulfonatomethylamino)propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]methanesulfonate?

The InChIKey is LFVZPHXASYOPOI-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H44N8O9S2.2Na/c1-20(37-16-24-23(25(24)17-37)15-31-18-48(42,43)44)14-21-4-6-22(7-5-21)38-9-8-26(34-29(38)41)33-28(40)36-12-10-35(11-13-36)27(39)30(2,3)32-19-49(45,46)47;;/h4-9,20,23-25,31-32H,10-19H2,1-3H3,(H,42,43,44)(H,45,46,47)(H,33,34,40,41);;/q;2*+1/p-2.

What are the key properties of disodium;[[3-[1-[4-[4-[[4-[2-methyl-2-(sulfonatomethylamino)propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]methanesulfonate?

disodium;[[3-[1-[4-[4-[[4-[2-methyl-2-(sulfonatomethylamino)propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]methanesulfonate has a molecular weight of 768.83 g/mol, XLogP of -7.01, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[[3-[1-[4-[4-[[4-[2-methyl-2-(sulfonatomethylamino)propanoyl]piperazine-1-carbonyl]amino]-2-oxopyrimidin-1-yl]phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methylamino]methanesulfonate is sourced from PubChem (CID 175862866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).