(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1R)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-3-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C57H63N13O20S3 — CID 122608399

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1R)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-3-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1R)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-3-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 122608399) has the molecular formula C57H63N13O20S3 and a molecular weight of 1346.40 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1R)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-3-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-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)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1R)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-3-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 122608399
• Molecular Formula: C57H63N13O20S3
• Molecular Weight: 1346.40 g/mol
• Exact Mass: 1345.35
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1R)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-3-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CNC(=O)CCSCC4c5ccccc5-c5ccccc54)C(=O)N[C@@H](CSSCCOC=O)C(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1
• InChI: InChI=1S/C57H63N13O20S3/c58-57-69-48-47(54(85)70-57)62-30(23-61-48)22-59-29-11-9-28(10-12-29)49(80)64-36(55(86)87)13-14-43(73)63-37(19-44(74)75)50(81)65-38(20-45(76)77)51(82)66-39(21-46(78)79)52(83)67-40(53(84)68-41(56(88)89)26-93-92-18-16-90-27-71)24-60-42(72)15-17-91-25-35-33-7-3-1-5-31(33)32-6-2-4-8-34(32)35/h1-12,23,27,35-41,59H,13-22,24-26H2,(H,60,72)(H,63,73)(H,64,80)(H,65,81)(H,66,82)(H,67,83)(H,68,84)(H,74,75)(H,76,77)(H,78,79)(H,86,87)(H,88,89)(H3,58,61,69,70,85)/t36-,37-,38-,39-,40-,41-/m0/s1
• InChIKey: ANATZKKCZFVIET-SKGSPYGFSA-N
• XLogP: -0.59
• TPSA: 526.08 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 23
• Rotatable Bonds: 39
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1346.40
LogP ≤ 5	-0.59
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1R)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-3-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-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)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1R)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-3-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 122608399) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1R)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-3-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-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)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1R)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-3-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-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)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1R)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-3-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CNC(=O)CCSCC4c5ccccc5-c5ccccc54)C(=O)N[C@@H](CSSCCOC=O)C(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1.

What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1R)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-3-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is ANATZKKCZFVIET-SKGSPYGFSA-N. The full InChI is InChI=1S/C57H63N13O20S3/c58-57-69-48-47(54(85)70-57)62-30(23-61-48)22-59-29-11-9-28(10-12-29)49(80)64-36(55(86)87)13-14-43(73)63-37(19-44(74)75)50(81)65-38(20-45(76)77)51(82)66-39(21-46(78)79)52(83)67-40(53(84)68-41(56(88)89)26-93-92-18-16-90-27-71)24-60-42(72)15-17-91-25-35-33-7-3-1-5-31(33)32-6-2-4-8-34(32)35/h1-12,23,27,35-41,59H,13-22,24-26H2,(H,60,72)(H,63,73)(H,64,80)(H,65,81)(H,66,82)(H,67,83)(H,68,84)(H,74,75)(H,76,77)(H,78,79)(H,86,87)(H,88,89)(H3,58,61,69,70,85)/t36-,37-,38-,39-,40-,41-/m0/s1.

What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1R)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-3-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1R)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-3-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1346.40 g/mol, XLogP of -0.59, 39 rotatable bonds, 15 hydrogen bond donors, and 23 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)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(1R)-1-carboxy-2-(2-formyloxyethyldisulfanyl)ethyl]amino]-3-[3-(9H-fluoren-9-ylmethylsulfanyl)propanoylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 122608399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).