(2,5-dihydroxypyrrol-1-yl) (2R,3R)-2,3-diacetyloxy-4-[[(1R,2R,4R,5R)-2,5-diacetyloxy-4-azidocyclohexyl]amino]-4-oxobutanoate

C22H27N5O13 — CID 90818597

About (2,5-dihydroxypyrrol-1-yl) (2R,3R)-2,3-diacetyloxy-4-[[(1R,2R,4R,5R)-2,5-diacetyloxy-4-azidocyclohexyl]amino]-4-oxobutanoate

(2,5-dihydroxypyrrol-1-yl) (2R,3R)-2,3-diacetyloxy-4-[[(1R,2R,4R,5R)-2,5-diacetyloxy-4-azidocyclohexyl]amino]-4-oxobutanoate (PubChem CID 90818597) has the molecular formula C22H27N5O13 and a molecular weight of 569.48 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) (2R,3R)-2,3-diacetyloxy-4-[[(1R,2R,4R,5R)-2,5-diacetyloxy-4-azidocyclohexyl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: (2,5-dihydroxypyrrol-1-yl) (2R,3R)-2,3-diacetyloxy-4-[[(1R,2R,4R,5R)-2,5-diacetyloxy-4-azidocyclohexyl]amino]-4-oxobutanoate
• PubChem CID: 90818597
• Molecular Formula: C22H27N5O13
• Molecular Weight: 569.48 g/mol
• Exact Mass: 569.16
• IUPAC Name: (2,5-dihydroxypyrrol-1-yl) (2R,3R)-2,3-diacetyloxy-4-[[(1R,2R,4R,5R)-2,5-diacetyloxy-4-azidocyclohexyl]amino]-4-oxobutanoate
• SMILES: CC(=O)O[C@@H]1C[C@@H](NC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)On2c(O)ccc2O)[C@H](OC(C)=O)C[C@H]1N=[N+]=[N-]
• InChI: InChI=1S/C22H27N5O13/c1-9(28)36-15-8-14(25-26-23)16(37-10(2)29)7-13(15)24-21(34)19(38-11(3)30)20(39-12(4)31)22(35)40-27-17(32)5-6-18(27)33/h5-6,13-16,19-20,32-33H,7-8H2,1-4H3,(H,24,34)/t13-,14-,15-,16-,19-,20-/m1/s1
• InChIKey: OFRWYJDDDBHZQY-LYYPEUCTSA-N
• XLogP: -0.46
• TPSA: 254.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.48
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2R,3R)-2,3-diacetyloxy-4-[[(1R,2R,4R,5R)-2,5-diacetyloxy-4-azidocyclohexyl]amino]-4-oxobutanoate?

The IUPAC name of (2,5-dihydroxypyrrol-1-yl) (2R,3R)-2,3-diacetyloxy-4-[[(1R,2R,4R,5R)-2,5-diacetyloxy-4-azidocyclohexyl]amino]-4-oxobutanoate (CID 90818597) is (2,5-dihydroxypyrrol-1-yl) (2R,3R)-2,3-diacetyloxy-4-[[(1R,2R,4R,5R)-2,5-diacetyloxy-4-azidocyclohexyl]amino]-4-oxobutanoate.

What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) (2R,3R)-2,3-diacetyloxy-4-[[(1R,2R,4R,5R)-2,5-diacetyloxy-4-azidocyclohexyl]amino]-4-oxobutanoate?

The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) (2R,3R)-2,3-diacetyloxy-4-[[(1R,2R,4R,5R)-2,5-diacetyloxy-4-azidocyclohexyl]amino]-4-oxobutanoate is CC(=O)O[C@@H]1C[C@@H](NC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)On2c(O)ccc2O)[C@H](OC(C)=O)C[C@H]1N=[N+]=[N-].

What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) (2R,3R)-2,3-diacetyloxy-4-[[(1R,2R,4R,5R)-2,5-diacetyloxy-4-azidocyclohexyl]amino]-4-oxobutanoate?

The InChIKey is OFRWYJDDDBHZQY-LYYPEUCTSA-N. The full InChI is InChI=1S/C22H27N5O13/c1-9(28)36-15-8-14(25-26-23)16(37-10(2)29)7-13(15)24-21(34)19(38-11(3)30)20(39-12(4)31)22(35)40-27-17(32)5-6-18(27)33/h5-6,13-16,19-20,32-33H,7-8H2,1-4H3,(H,24,34)/t13-,14-,15-,16-,19-,20-/m1/s1.

What are the key properties of (2,5-dihydroxypyrrol-1-yl) (2R,3R)-2,3-diacetyloxy-4-[[(1R,2R,4R,5R)-2,5-diacetyloxy-4-azidocyclohexyl]amino]-4-oxobutanoate?

(2,5-dihydroxypyrrol-1-yl) (2R,3R)-2,3-diacetyloxy-4-[[(1R,2R,4R,5R)-2,5-diacetyloxy-4-azidocyclohexyl]amino]-4-oxobutanoate has a molecular weight of 569.48 g/mol, XLogP of -0.46, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dihydroxypyrrol-1-yl) (2R,3R)-2,3-diacetyloxy-4-[[(1R,2R,4R,5R)-2,5-diacetyloxy-4-azidocyclohexyl]amino]-4-oxobutanoate is sourced from PubChem (CID 90818597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).