(2R)-2-[[5-[[(1R)-1-carboxy-2-hydroxyethyl]carbamoyl]-3,6-bis[[(2S)-2,3-dihydroxypropyl]amino]pyrazine-2-carbonyl]amino]-3-hydroxypropanoic acid

C18H28N6O12 — CID 53386760

About (2R)-2-[[5-[[(1R)-1-carboxy-2-hydroxyethyl]carbamoyl]-3,6-bis[[(2S)-2,3-dihydroxypropyl]amino]pyrazine-2-carbonyl]amino]-3-hydroxypropanoic acid

(2R)-2-[[5-[[(1R)-1-carboxy-2-hydroxyethyl]carbamoyl]-3,6-bis[[(2S)-2,3-dihydroxypropyl]amino]pyrazine-2-carbonyl]amino]-3-hydroxypropanoic acid (PubChem CID 53386760) has the molecular formula C18H28N6O12 and a molecular weight of 520.45 g/mol. Its IUPAC name is (2R)-2-[[5-[[(1R)-1-carboxy-2-hydroxyethyl]carbamoyl]-3,6-bis[[(2S)-2,3-dihydroxypropyl]amino]pyrazine-2-carbonyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[5-[[(1R)-1-carboxy-2-hydroxyethyl]carbamoyl]-3,6-bis[[(2S)-2,3-dihydroxypropyl]amino]pyrazine-2-carbonyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 53386760
• Molecular Formula: C18H28N6O12
• Molecular Weight: 520.45 g/mol
• Exact Mass: 520.18
• IUPAC Name: (2R)-2-[[5-[[(1R)-1-carboxy-2-hydroxyethyl]carbamoyl]-3,6-bis[[(2S)-2,3-dihydroxypropyl]amino]pyrazine-2-carbonyl]amino]-3-hydroxypropanoic acid
• SMILES: O=C(N[C@H](CO)C(=O)O)c1nc(NC[C@H](O)CO)c(C(=O)N[C@H](CO)C(=O)O)nc1NC[C@H](O)CO
• InChI: InChI=1S/C18H28N6O12/c25-3-7(29)1-19-13-11(15(31)21-9(5-27)17(33)34)24-14(20-2-8(30)4-26)12(23-13)16(32)22-10(6-28)18(35)36/h7-10,25-30H,1-6H2,(H,19,23)(H,20,24)(H,21,31)(H,22,32)(H,33,34)(H,35,36)/t7-,8-,9+,10+/m0/s1
• InChIKey: NZLDFQBEYMPQLF-AXTSPUMRSA-N
• XLogP: -5.64
• TPSA: 304.02 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	520.45
LogP ≤ 5	-5.64
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-[[(1R)-1-carboxy-2-hydroxyethyl]carbamoyl]-3,6-bis[[(2S)-2,3-dihydroxypropyl]amino]pyrazine-2-carbonyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of (2R)-2-[[5-[[(1R)-1-carboxy-2-hydroxyethyl]carbamoyl]-3,6-bis[[(2S)-2,3-dihydroxypropyl]amino]pyrazine-2-carbonyl]amino]-3-hydroxypropanoic acid (CID 53386760) is (2R)-2-[[5-[[(1R)-1-carboxy-2-hydroxyethyl]carbamoyl]-3,6-bis[[(2S)-2,3-dihydroxypropyl]amino]pyrazine-2-carbonyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for (2R)-2-[[5-[[(1R)-1-carboxy-2-hydroxyethyl]carbamoyl]-3,6-bis[[(2S)-2,3-dihydroxypropyl]amino]pyrazine-2-carbonyl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for (2R)-2-[[5-[[(1R)-1-carboxy-2-hydroxyethyl]carbamoyl]-3,6-bis[[(2S)-2,3-dihydroxypropyl]amino]pyrazine-2-carbonyl]amino]-3-hydroxypropanoic acid is O=C(N[C@H](CO)C(=O)O)c1nc(NC[C@H](O)CO)c(C(=O)N[C@H](CO)C(=O)O)nc1NC[C@H](O)CO.

What is the InChIKey of (2R)-2-[[5-[[(1R)-1-carboxy-2-hydroxyethyl]carbamoyl]-3,6-bis[[(2S)-2,3-dihydroxypropyl]amino]pyrazine-2-carbonyl]amino]-3-hydroxypropanoic acid?

The InChIKey is NZLDFQBEYMPQLF-AXTSPUMRSA-N. The full InChI is InChI=1S/C18H28N6O12/c25-3-7(29)1-19-13-11(15(31)21-9(5-27)17(33)34)24-14(20-2-8(30)4-26)12(23-13)16(32)22-10(6-28)18(35)36/h7-10,25-30H,1-6H2,(H,19,23)(H,20,24)(H,21,31)(H,22,32)(H,33,34)(H,35,36)/t7-,8-,9+,10+/m0/s1.

What are the key properties of (2R)-2-[[5-[[(1R)-1-carboxy-2-hydroxyethyl]carbamoyl]-3,6-bis[[(2S)-2,3-dihydroxypropyl]amino]pyrazine-2-carbonyl]amino]-3-hydroxypropanoic acid?

(2R)-2-[[5-[[(1R)-1-carboxy-2-hydroxyethyl]carbamoyl]-3,6-bis[[(2S)-2,3-dihydroxypropyl]amino]pyrazine-2-carbonyl]amino]-3-hydroxypropanoic acid has a molecular weight of 520.45 g/mol, XLogP of -5.64, 16 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[5-[[(1R)-1-carboxy-2-hydroxyethyl]carbamoyl]-3,6-bis[[(2S)-2,3-dihydroxypropyl]amino]pyrazine-2-carbonyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 53386760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).