(2S)-5-[(3aS)-3a,4,6,6a-tetrahydro-[1,3]dithiolo[4,5-c]pyrrol-5-yl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid

C24H26N8O5S2 — CID 163715112

About (2S)-5-[(3aS)-3a,4,6,6a-tetrahydro-[1,3]dithiolo[4,5-c]pyrrol-5-yl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid

(2S)-5-[(3aS)-3a,4,6,6a-tetrahydro-[1,3]dithiolo[4,5-c]pyrrol-5-yl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid (PubChem CID 163715112) has the molecular formula C24H26N8O5S2 and a molecular weight of 570.66 g/mol. Its IUPAC name is (2S)-5-[(3aS)-3a,4,6,6a-tetrahydro-[1,3]dithiolo[4,5-c]pyrrol-5-yl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[(3aS)-3a,4,6,6a-tetrahydro-[1,3]dithiolo[4,5-c]pyrrol-5-yl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
• PubChem CID: 163715112
• Molecular Formula: C24H26N8O5S2
• Molecular Weight: 570.66 g/mol
• Exact Mass: 570.15
• IUPAC Name: (2S)-5-[(3aS)-3a,4,6,6a-tetrahydro-[1,3]dithiolo[4,5-c]pyrrol-5-yl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid
• SMILES: Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)N4CC5SCS[C@H]5C4)C(=O)O)cc3)nc2c(=O)[nH]1
• InChI: InChI=1S/C24H26N8O5S2/c25-24-30-20-19(22(35)31-24)28-14(8-27-20)7-26-13-3-1-12(2-4-13)21(34)29-15(23(36)37)5-6-18(33)32-9-16-17(10-32)39-11-38-16/h1-4,8,15-17,26H,5-7,9-11H2,(H,29,34)(H,36,37)(H3,25,27,30,31,35)/t15-,16-,17?/m0/s1
• InChIKey: DMQULSBIPBCIKK-PYNWJHIZSA-N
• XLogP: 0.89
• TPSA: 196.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.66
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[(3aS)-3a,4,6,6a-tetrahydro-[1,3]dithiolo[4,5-c]pyrrol-5-yl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-[(3aS)-3a,4,6,6a-tetrahydro-[1,3]dithiolo[4,5-c]pyrrol-5-yl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid (CID 163715112) is (2S)-5-[(3aS)-3a,4,6,6a-tetrahydro-[1,3]dithiolo[4,5-c]pyrrol-5-yl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-[(3aS)-3a,4,6,6a-tetrahydro-[1,3]dithiolo[4,5-c]pyrrol-5-yl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-[(3aS)-3a,4,6,6a-tetrahydro-[1,3]dithiolo[4,5-c]pyrrol-5-yl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid is Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)N4CC5SCS[C@H]5C4)C(=O)O)cc3)nc2c(=O)[nH]1.

What is the InChIKey of (2S)-5-[(3aS)-3a,4,6,6a-tetrahydro-[1,3]dithiolo[4,5-c]pyrrol-5-yl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?

The InChIKey is DMQULSBIPBCIKK-PYNWJHIZSA-N. The full InChI is InChI=1S/C24H26N8O5S2/c25-24-30-20-19(22(35)31-24)28-14(8-27-20)7-26-13-3-1-12(2-4-13)21(34)29-15(23(36)37)5-6-18(33)32-9-16-17(10-32)39-11-38-16/h1-4,8,15-17,26H,5-7,9-11H2,(H,29,34)(H,36,37)(H3,25,27,30,31,35)/t15-,16-,17?/m0/s1.

What are the key properties of (2S)-5-[(3aS)-3a,4,6,6a-tetrahydro-[1,3]dithiolo[4,5-c]pyrrol-5-yl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid?

(2S)-5-[(3aS)-3a,4,6,6a-tetrahydro-[1,3]dithiolo[4,5-c]pyrrol-5-yl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid has a molecular weight of 570.66 g/mol, XLogP of 0.89, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[(3aS)-3a,4,6,6a-tetrahydro-[1,3]dithiolo[4,5-c]pyrrol-5-yl]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 163715112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).