(2S)-2-[[(4S)-4-carboxy-4-[[5-[2-(2,4-diaminothieno[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]butanoyl]amino]pentanedioic acid

C23H26N6O8S2 — CID 22849073

About (2S)-2-[[(4S)-4-carboxy-4-[[5-[2-(2,4-diaminothieno[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]butanoyl]amino]pentanedioic acid

(2S)-2-[[(4S)-4-carboxy-4-[[5-[2-(2,4-diaminothieno[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]butanoyl]amino]pentanedioic acid (PubChem CID 22849073) has the molecular formula C23H26N6O8S2 and a molecular weight of 578.63 g/mol. Its IUPAC name is (2S)-2-[[(4S)-4-carboxy-4-[[5-[2-(2,4-diaminothieno[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]butanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(4S)-4-carboxy-4-[[5-[2-(2,4-diaminothieno[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]butanoyl]amino]pentanedioic acid
• PubChem CID: 22849073
• Molecular Formula: C23H26N6O8S2
• Molecular Weight: 578.63 g/mol
• Exact Mass: 578.13
• IUPAC Name: (2S)-2-[[(4S)-4-carboxy-4-[[5-[2-(2,4-diaminothieno[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]butanoyl]amino]pentanedioic acid
• SMILES: Nc1nc(N)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)s3)csc2n1
• InChI: InChI=1S/C23H26N6O8S2/c24-18-17-10(9-38-20(17)29-23(25)28-18)1-2-11-3-6-14(39-11)19(33)27-13(22(36)37)4-7-15(30)26-12(21(34)35)5-8-16(31)32/h3,6,9,12-13H,1-2,4-5,7-8H2,(H,26,30)(H,27,33)(H,31,32)(H,34,35)(H,36,37)(H4,24,25,28,29)/t12-,13-/m0/s1
• InChIKey: RZEZKKLUSUKIIN-STQMWFEESA-N
• XLogP: 1.10
• TPSA: 247.92 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	578.63
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4S)-4-carboxy-4-[[5-[2-(2,4-diaminothieno[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]butanoyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(4S)-4-carboxy-4-[[5-[2-(2,4-diaminothieno[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]butanoyl]amino]pentanedioic acid (CID 22849073) is (2S)-2-[[(4S)-4-carboxy-4-[[5-[2-(2,4-diaminothieno[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]butanoyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(4S)-4-carboxy-4-[[5-[2-(2,4-diaminothieno[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]butanoyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(4S)-4-carboxy-4-[[5-[2-(2,4-diaminothieno[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]butanoyl]amino]pentanedioic acid is Nc1nc(N)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)s3)csc2n1.

What is the InChIKey of (2S)-2-[[(4S)-4-carboxy-4-[[5-[2-(2,4-diaminothieno[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]butanoyl]amino]pentanedioic acid?

The InChIKey is RZEZKKLUSUKIIN-STQMWFEESA-N. The full InChI is InChI=1S/C23H26N6O8S2/c24-18-17-10(9-38-20(17)29-23(25)28-18)1-2-11-3-6-14(39-11)19(33)27-13(22(36)37)4-7-15(30)26-12(21(34)35)5-8-16(31)32/h3,6,9,12-13H,1-2,4-5,7-8H2,(H,26,30)(H,27,33)(H,31,32)(H,34,35)(H,36,37)(H4,24,25,28,29)/t12-,13-/m0/s1.

What are the key properties of (2S)-2-[[(4S)-4-carboxy-4-[[5-[2-(2,4-diaminothieno[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]butanoyl]amino]pentanedioic acid?

(2S)-2-[[(4S)-4-carboxy-4-[[5-[2-(2,4-diaminothieno[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]butanoyl]amino]pentanedioic acid has a molecular weight of 578.63 g/mol, XLogP of 1.10, 14 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(4S)-4-carboxy-4-[[5-[2-(2,4-diaminothieno[2,3-d]pyrimidin-5-yl)ethyl]thiophene-2-carbonyl]amino]butanoyl]amino]pentanedioic acid is sourced from PubChem (CID 22849073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).