bis[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy]lead

C38H36N14O12Pb — CID 137178710

IUPACbis[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy]lead
SMILESNc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O[Pb]OC(=O)CC[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1
InChIInChI=1S/2C19H19N7O6.Pb/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;/h2*1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30);/q;;+2/p-2/t2*12-;/m00./s1
InChIKeySGFRGNVJMHOURM-NMFAMCKASA-L
MW1087.99 g/mol
LogP-0.62
Rot. Bonds20

About bis[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy]lead

bis[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy]lead (PubChem CID 137178710) has the molecular formula C38H36N14O12Pb and a molecular weight of 1087.99 g/mol. Its IUPAC name is bis[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy]lead.

Molecular Properties

Compound Namebis[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy]lead
PubChem CID137178710
Molecular FormulaC38H36N14O12Pb
Molecular Weight1087.99 g/mol
Exact Mass1088.24
IUPAC Namebis[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy]lead
SMILESNc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O[Pb]OC(=O)CC[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1
InChIInChI=1S/2C19H19N7O6.Pb/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;/h2*1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30);/q;;+2/p-2/t2*12-;/m00./s1
InChIKeySGFRGNVJMHOURM-NMFAMCKASA-L
XLogP-0.62
TPSA404.56 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001087.99
LogP ≤ 5-0.62
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Analyze bis[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy]lead with MolForge

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Related Compounds

Folic Acid
CID 135398658
Methotrexate
CID 126941
Aminopterin
CID 169371
Folate
CID 135405876
Methotrexate, (A+-)-
CID 4112
CID 6037
CID 6037
N-(4-(((2,4-Diamino-6-pteridinyl)methyl)amino)benzoyl)glutamic acid
CID 2154
D-Amethopterin
CID 72440
Methotrexate monohydrate
CID 165528
2-((4-((2-Amino-4-Oxo-1H-Pteridin-6-Yl)Methylamino)Benzoyl)Amino)Pentanedioic Acid
CID 135444779
Methopterin
CID 135434845
Methotrexate(2-)
CID 24906324

Frequently Asked Questions

What is the IUPAC name of bis[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy]lead?
The IUPAC name of bis[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy]lead (CID 137178710) is bis[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy]lead.
What is the SMILES notation for bis[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy]lead?
The canonical SMILES for bis[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy]lead is Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O[Pb]OC(=O)CC[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1.
What is the InChIKey of bis[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy]lead?
The InChIKey is SGFRGNVJMHOURM-NMFAMCKASA-L. The full InChI is InChI=1S/2C19H19N7O6.Pb/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;/h2*1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30);/q;;+2/p-2/t2*12-;/m00./s1.
What are the key properties of bis[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy]lead?
bis[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy]lead has a molecular weight of 1087.99 g/mol, XLogP of -0.62, 20 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]oxy]lead is sourced from PubChem (CID 137178710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).