(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[[(2S)-1-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2R)-4-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxohexan-2-yl]amino]-5-oxopentanoic acid

C52H64F3N13O20S — CID 136980975

About (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[[(2S)-1-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2R)-4-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxohexan-2-yl]amino]-5-oxopentanoic acid

(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[[(2S)-1-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2R)-4-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxohexan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 136980975) has the molecular formula C52H64F3N13O20S and a molecular weight of 1280.22 g/mol. Its IUPAC name is (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[[(2S)-1-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2R)-4-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxohexan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[[(2S)-1-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2R)-4-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxohexan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 136980975
• Molecular Formula: C52H64F3N13O20S
• Molecular Weight: 1280.22 g/mol
• Exact Mass: 1279.41
• IUPAC Name: (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[[(2S)-1-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2R)-4-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxohexan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(=O)CC[C@H](NC(=O)CC[C@@H](NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)C(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](CCC(C)=O)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](CCC(C)=O)C(=O)N[C@H](CS)C(=O)O
• InChI: InChI=1S/C52H64F3N13O20S/c1-23(69)4-11-29(59-36(72)17-14-34(48(84)85)64-41(77)26-7-9-28(10-8-26)68(50(88)52(53,54)55)21-27-20-57-40-39(58-27)47(83)67-51(56)66-40)42(78)62-32(15-18-37(73)74)44(80)60-30(12-5-24(2)70)43(79)63-33(16-19-38(75)76)45(81)61-31(13-6-25(3)71)46(82)65-35(22-89)49(86)87/h7-10,20,29-35,89H,4-6,11-19,21-22H2,1-3H3,(H,59,72)(H,60,80)(H,61,81)(H,62,78)(H,63,79)(H,64,77)(H,65,82)(H,73,74)(H,75,76)(H,84,85)(H,86,87)(H3,56,57,66,67,83)/t29-,30-,31-,32+,33+,34+,35+/m0/s1
• InChIKey: ZNLORLHMDQFGLN-KDYIRISMSA-N
• XLogP: -1.89
• TPSA: 521.97 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 21
• Rotatable Bonds: 37
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1280.22
LogP ≤ 5	-1.89
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[[(2S)-1-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2R)-4-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxohexan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[[(2S)-1-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2R)-4-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxohexan-2-yl]amino]-5-oxopentanoic acid (CID 136980975) is (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[[(2S)-1-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2R)-4-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxohexan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[[(2S)-1-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2R)-4-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxohexan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[[(2S)-1-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2R)-4-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxohexan-2-yl]amino]-5-oxopentanoic acid is CC(=O)CC[C@H](NC(=O)CC[C@@H](NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)C(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](CCC(C)=O)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](CCC(C)=O)C(=O)N[C@H](CS)C(=O)O.

What is the InChIKey of (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[[(2S)-1-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2R)-4-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxohexan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is ZNLORLHMDQFGLN-KDYIRISMSA-N. The full InChI is InChI=1S/C52H64F3N13O20S/c1-23(69)4-11-29(59-36(72)17-14-34(48(84)85)64-41(77)26-7-9-28(10-8-26)68(50(88)52(53,54)55)21-27-20-57-40-39(58-27)47(83)67-51(56)66-40)42(78)62-32(15-18-37(73)74)44(80)60-30(12-5-24(2)70)43(79)63-33(16-19-38(75)76)45(81)61-31(13-6-25(3)71)46(82)65-35(22-89)49(86)87/h7-10,20,29-35,89H,4-6,11-19,21-22H2,1-3H3,(H,59,72)(H,60,80)(H,61,81)(H,62,78)(H,63,79)(H,64,77)(H,65,82)(H,73,74)(H,75,76)(H,84,85)(H,86,87)(H3,56,57,66,67,83)/t29-,30-,31-,32+,33+,34+,35+/m0/s1.

What are the key properties of (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[[(2S)-1-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2R)-4-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxohexan-2-yl]amino]-5-oxopentanoic acid?

(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[[(2S)-1-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2R)-4-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxohexan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1280.22 g/mol, XLogP of -1.89, 37 rotatable bonds, 14 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-[[(2S)-1-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2R)-4-carboxy-1-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1,5-dioxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxohexan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxohexan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 136980975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).