(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[4-carboxy-1-[[(2S)-1-[[(2S)-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]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

C58H77N15O23S — CID 137127630

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[4-carboxy-1-[[(2S)-1-[[(2S)-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]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

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[4-carboxy-1-[[(2S)-1-[[(2S)-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]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 137127630) has the molecular formula C58H77N15O23S and a molecular weight of 1384.40 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[4-carboxy-1-[[(2S)-1-[[(2S)-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]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: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[4-carboxy-1-[[(2S)-1-[[(2S)-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]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: 137127630
• Molecular Formula: C58H77N15O23S
• Molecular Weight: 1384.40 g/mol
• Exact Mass: 1383.50
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[4-carboxy-1-[[(2S)-1-[[(2S)-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]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(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(C)=O)C(=O)NC(CCC(=O)O)C(=O)N[C@@H](CCC(C)=O)C(=O)NC[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O
• InChI: InChI=1S/C58H77N15O23S/c1-26(47(84)70-39(21-44(82)83)54(91)71-40(25-97)57(95)96)22-62-49(86)33(12-5-27(2)74)65-52(89)36(16-19-42(78)79)68-51(88)35(14-7-29(4)76)66-53(90)37(17-20-43(80)81)67-50(87)34(13-6-28(3)75)64-41(77)18-15-38(56(93)94)69-48(85)30-8-10-31(11-9-30)60-23-32-24-61-46-45(63-32)55(92)73-58(59)72-46/h8-11,24,26,33-40,60,97H,5-7,12-23,25H2,1-4H3,(H,62,86)(H,64,77)(H,65,89)(H,66,90)(H,67,87)(H,68,88)(H,69,85)(H,70,84)(H,71,91)(H,78,79)(H,80,81)(H,82,83)(H,93,94)(H,95,96)(H3,59,61,72,73,92)/t26-,33-,34-,35-,36?,37-,38-,39-,40-/m0/s1
• InChIKey: WFSCLDYJABQVHB-YKGPYALGSA-N
• XLogP: -3.66
• TPSA: 609.19 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 24
• Rotatable Bonds: 44
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1384.40
LogP ≤ 5	-3.66
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[4-carboxy-1-[[(2S)-1-[[(2S)-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]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 (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[4-carboxy-1-[[(2S)-1-[[(2S)-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]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 137127630) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[4-carboxy-1-[[(2S)-1-[[(2S)-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]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 (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[4-carboxy-1-[[(2S)-1-[[(2S)-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]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 (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[4-carboxy-1-[[(2S)-1-[[(2S)-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]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(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(C)=O)C(=O)NC(CCC(=O)O)C(=O)N[C@@H](CCC(C)=O)C(=O)NC[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O.

What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[4-carboxy-1-[[(2S)-1-[[(2S)-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]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 WFSCLDYJABQVHB-YKGPYALGSA-N. The full InChI is InChI=1S/C58H77N15O23S/c1-26(47(84)70-39(21-44(82)83)54(91)71-40(25-97)57(95)96)22-62-49(86)33(12-5-27(2)74)65-52(89)36(16-19-42(78)79)68-51(88)35(14-7-29(4)76)66-53(90)37(17-20-43(80)81)67-50(87)34(13-6-28(3)75)64-41(77)18-15-38(56(93)94)69-48(85)30-8-10-31(11-9-30)60-23-32-24-61-46-45(63-32)55(92)73-58(59)72-46/h8-11,24,26,33-40,60,97H,5-7,12-23,25H2,1-4H3,(H,62,86)(H,64,77)(H,65,89)(H,66,90)(H,67,87)(H,68,88)(H,69,85)(H,70,84)(H,71,91)(H,78,79)(H,80,81)(H,82,83)(H,93,94)(H,95,96)(H3,59,61,72,73,92)/t26-,33-,34-,35-,36?,37-,38-,39-,40-/m0/s1.

What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[4-carboxy-1-[[(2S)-1-[[(2S)-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]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?

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[4-carboxy-1-[[(2S)-1-[[(2S)-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]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 1384.40 g/mol, XLogP of -3.66, 44 rotatable bonds, 18 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[4-carboxy-1-[[(2S)-1-[[(2S)-3-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl]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 137127630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).