(2S)-2-[[[(3S)-3-carboxy-3-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]propyl]-hydroxyphosphoryl]methyl]pentanedioic acid;bis(N,N-diethylethanamine)

C37H61N10O9P — CID 11366370

IUPAC(2S)-2-[[[(3S)-3-carboxy-3-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]propyl]-hydroxyphosphoryl]methyl]pentanedioic acid;bis(N,N-diethylethanamine)
SMILESCCN(CC)CC.CCN(CC)CC.CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCP(=O)(O)C[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc1
InChIInChI=1S/C25H31N8O9P.2C6H15N/c1-33(11-15-10-28-21-19(29-15)20(26)31-25(27)32-21)16-5-2-13(3-6-16)22(36)30-17(24(39)40)8-9-43(41,42)12-14(23(37)38)4-7-18(34)35;2*1-4-7(5-2)6-3/h2-3,5-6,10,14,17H,4,7-9,11-12H2,1H3,(H,30,36)(H,34,35)(H,37,38)(H,39,40)(H,41,42)(H4,26,27,28,31,32);2*4-6H2,1-3H3/t14-,17+;;/m1../s1
InChIKeyMBOVHWDMCADVLA-YSEASCLGSA-N
MW820.93 g/mol
LogP3.33
Rot. Bonds21

About (2S)-2-[[[(3S)-3-carboxy-3-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]propyl]-hydroxyphosphoryl]methyl]pentanedioic acid;bis(N,N-diethylethanamine)

(2S)-2-[[[(3S)-3-carboxy-3-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]propyl]-hydroxyphosphoryl]methyl]pentanedioic acid;bis(N,N-diethylethanamine) (PubChem CID 11366370) has the molecular formula C37H61N10O9P and a molecular weight of 820.93 g/mol. Its IUPAC name is (2S)-2-[[[(3S)-3-carboxy-3-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]propyl]-hydroxyphosphoryl]methyl]pentanedioic acid;bis(N,N-diethylethanamine).

Molecular Properties

Compound Name(2S)-2-[[[(3S)-3-carboxy-3-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]propyl]-hydroxyphosphoryl]methyl]pentanedioic acid;bis(N,N-diethylethanamine)
PubChem CID11366370
Molecular FormulaC37H61N10O9P
Molecular Weight820.93 g/mol
Exact Mass820.44
IUPAC Name(2S)-2-[[[(3S)-3-carboxy-3-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]propyl]-hydroxyphosphoryl]methyl]pentanedioic acid;bis(N,N-diethylethanamine)
SMILESCCN(CC)CC.CCN(CC)CC.CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCP(=O)(O)C[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc1
InChIInChI=1S/C25H31N8O9P.2C6H15N/c1-33(11-15-10-28-21-19(29-15)20(26)31-25(27)32-21)16-5-2-13(3-6-16)22(36)30-17(24(39)40)8-9-43(41,42)12-14(23(37)38)4-7-18(34)35;2*1-4-7(5-2)6-3/h2-3,5-6,10,14,17H,4,7-9,11-12H2,1H3,(H,30,36)(H,34,35)(H,37,38)(H,39,40)(H,41,42)(H4,26,27,28,31,32);2*4-6H2,1-3H3/t14-,17+;;/m1../s1
InChIKeyMBOVHWDMCADVLA-YSEASCLGSA-N
XLogP3.33
TPSA291.62 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.93
LogP ≤ 53.33
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2S)-2-[[[(3S)-3-carboxy-3-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]propyl]-hydroxyphosphoryl]methyl]pentanedioic acid;bis(N,N-diethylethanamine) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(3S)-3-carboxy-3-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]propyl]-hydroxyphosphoryl]methyl]pentanedioic acid;bis(N,N-diethylethanamine)?
The IUPAC name of (2S)-2-[[[(3S)-3-carboxy-3-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]propyl]-hydroxyphosphoryl]methyl]pentanedioic acid;bis(N,N-diethylethanamine) (CID 11366370) is (2S)-2-[[[(3S)-3-carboxy-3-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]propyl]-hydroxyphosphoryl]methyl]pentanedioic acid;bis(N,N-diethylethanamine).
What is the SMILES notation for (2S)-2-[[[(3S)-3-carboxy-3-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]propyl]-hydroxyphosphoryl]methyl]pentanedioic acid;bis(N,N-diethylethanamine)?
The canonical SMILES for (2S)-2-[[[(3S)-3-carboxy-3-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]propyl]-hydroxyphosphoryl]methyl]pentanedioic acid;bis(N,N-diethylethanamine) is CCN(CC)CC.CCN(CC)CC.CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCP(=O)(O)C[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[[(3S)-3-carboxy-3-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]propyl]-hydroxyphosphoryl]methyl]pentanedioic acid;bis(N,N-diethylethanamine)?
The InChIKey is MBOVHWDMCADVLA-YSEASCLGSA-N. The full InChI is InChI=1S/C25H31N8O9P.2C6H15N/c1-33(11-15-10-28-21-19(29-15)20(26)31-25(27)32-21)16-5-2-13(3-6-16)22(36)30-17(24(39)40)8-9-43(41,42)12-14(23(37)38)4-7-18(34)35;2*1-4-7(5-2)6-3/h2-3,5-6,10,14,17H,4,7-9,11-12H2,1H3,(H,30,36)(H,34,35)(H,37,38)(H,39,40)(H,41,42)(H4,26,27,28,31,32);2*4-6H2,1-3H3/t14-,17+;;/m1../s1.
What are the key properties of (2S)-2-[[[(3S)-3-carboxy-3-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]propyl]-hydroxyphosphoryl]methyl]pentanedioic acid;bis(N,N-diethylethanamine)?
(2S)-2-[[[(3S)-3-carboxy-3-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]propyl]-hydroxyphosphoryl]methyl]pentanedioic acid;bis(N,N-diethylethanamine) has a molecular weight of 820.93 g/mol, XLogP of 3.33, 21 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(3S)-3-carboxy-3-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]propyl]-hydroxyphosphoryl]methyl]pentanedioic acid;bis(N,N-diethylethanamine) is sourced from PubChem (CID 11366370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).