bis((2S)-2-[[4-[[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid);N,N,N',N'-tetramethylethane-1,2-diamine

C44H62N16O12 — CID 174803409

About bis((2S)-2-[[4-[[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid);N,N,N',N'-tetramethylethane-1,2-diamine

bis((2S)-2-[[4-[[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid);N,N,N',N'-tetramethylethane-1,2-diamine (PubChem CID 174803409) has the molecular formula C44H62N16O12 and a molecular weight of 1007.08 g/mol. Its IUPAC name is bis((2S)-2-[[4-[[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid);N,N,N',N'-tetramethylethane-1,2-diamine.

Molecular Properties

• Compound Name: bis((2S)-2-[[4-[[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid);N,N,N',N'-tetramethylethane-1,2-diamine
• PubChem CID: 174803409
• Molecular Formula: C44H62N16O12
• Molecular Weight: 1007.08 g/mol
• Exact Mass: 1006.47
• IUPAC Name: bis((2S)-2-[[4-[[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid);N,N,N',N'-tetramethylethane-1,2-diamine
• SMILES: CN(C)CCN(C)C.Nc1nc2c(c(=O)[nH]1)N[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2.Nc1nc2c(c(=O)[nH]1)N[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2
• InChI: InChI=1S/2C19H23N7O6.C6H16N2/c2*20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28;1-7(2)5-6-8(3)4/h2*1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30);5-6H2,1-4H3/t2*11-,12+;/m11./s1
• InChIKey: IVTUVBHMDFFNAO-UJFGJZBHSA-N
• XLogP: -0.45
• TPSA: 429.60 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1007.08
LogP ≤ 5	-0.45
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of bis((2S)-2-[[4-[[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid);N,N,N',N'-tetramethylethane-1,2-diamine?

The IUPAC name of bis((2S)-2-[[4-[[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid);N,N,N',N'-tetramethylethane-1,2-diamine (CID 174803409) is bis((2S)-2-[[4-[[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid);N,N,N',N'-tetramethylethane-1,2-diamine.

What is the SMILES notation for bis((2S)-2-[[4-[[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid);N,N,N',N'-tetramethylethane-1,2-diamine?

The canonical SMILES for bis((2S)-2-[[4-[[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid);N,N,N',N'-tetramethylethane-1,2-diamine is CN(C)CCN(C)C.Nc1nc2c(c(=O)[nH]1)N[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2.Nc1nc2c(c(=O)[nH]1)N[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2.

What is the InChIKey of bis((2S)-2-[[4-[[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid);N,N,N',N'-tetramethylethane-1,2-diamine?

The InChIKey is IVTUVBHMDFFNAO-UJFGJZBHSA-N. The full InChI is InChI=1S/2C19H23N7O6.C6H16N2/c2*20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28;1-7(2)5-6-8(3)4/h2*1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30);5-6H2,1-4H3/t2*11-,12+;/m11./s1.

What are the key properties of bis((2S)-2-[[4-[[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid);N,N,N',N'-tetramethylethane-1,2-diamine?

bis((2S)-2-[[4-[[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid);N,N,N',N'-tetramethylethane-1,2-diamine has a molecular weight of 1007.08 g/mol, XLogP of -0.45, 21 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis((2S)-2-[[4-[[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid);N,N,N',N'-tetramethylethane-1,2-diamine is sourced from PubChem (CID 174803409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).