(2S)-2-[[(2S,4R)-2-amino-5-carbamoyloxy-4-hydroxypentanoyl]amino]-2-[(2R,3S,4R,5R)-5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid

C16H23N5O11 — CID 171342408

About (2S)-2-[[(2S,4R)-2-amino-5-carbamoyloxy-4-hydroxypentanoyl]amino]-2-[(2R,3S,4R,5R)-5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid

(2S)-2-[[(2S,4R)-2-amino-5-carbamoyloxy-4-hydroxypentanoyl]amino]-2-[(2R,3S,4R,5R)-5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid (PubChem CID 171342408) has the molecular formula C16H23N5O11 and a molecular weight of 461.38 g/mol. Its IUPAC name is (2S)-2-[[(2S,4R)-2-amino-5-carbamoyloxy-4-hydroxypentanoyl]amino]-2-[(2R,3S,4R,5R)-5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,4R)-2-amino-5-carbamoyloxy-4-hydroxypentanoyl]amino]-2-[(2R,3S,4R,5R)-5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
• PubChem CID: 171342408
• Molecular Formula: C16H23N5O11
• Molecular Weight: 461.38 g/mol
• Exact Mass: 461.14
• IUPAC Name: (2S)-2-[[(2S,4R)-2-amino-5-carbamoyloxy-4-hydroxypentanoyl]amino]-2-[(2R,3S,4R,5R)-5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
• SMILES: NC(=O)OC[C@H](O)C[C@H](N)C(=O)N[C@H](C(=O)O)[C@H]1O[C@@H](n2cc(C=O)[nH]c2=O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C16H23N5O11/c17-7(1-6(23)4-31-15(18)29)12(26)20-8(14(27)28)11-9(24)10(25)13(32-11)21-2-5(3-22)19-16(21)30/h2-3,6-11,13,23-25H,1,4,17H2,(H2,18,29)(H,19,30)(H,20,26)(H,27,28)/t6-,7+,8+,9+,10-,11-,13-/m1/s1
• InChIKey: RQVSNRJHTPSRIL-MBZUMOGISA-N
• XLogP: -4.65
• TPSA: 269.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	461.38
LogP ≤ 5	-4.65
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,4R)-2-amino-5-carbamoyloxy-4-hydroxypentanoyl]amino]-2-[(2R,3S,4R,5R)-5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid?

The IUPAC name of (2S)-2-[[(2S,4R)-2-amino-5-carbamoyloxy-4-hydroxypentanoyl]amino]-2-[(2R,3S,4R,5R)-5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid (CID 171342408) is (2S)-2-[[(2S,4R)-2-amino-5-carbamoyloxy-4-hydroxypentanoyl]amino]-2-[(2R,3S,4R,5R)-5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid.

What is the SMILES notation for (2S)-2-[[(2S,4R)-2-amino-5-carbamoyloxy-4-hydroxypentanoyl]amino]-2-[(2R,3S,4R,5R)-5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid?

The canonical SMILES for (2S)-2-[[(2S,4R)-2-amino-5-carbamoyloxy-4-hydroxypentanoyl]amino]-2-[(2R,3S,4R,5R)-5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid is NC(=O)OC[C@H](O)C[C@H](N)C(=O)N[C@H](C(=O)O)[C@H]1O[C@@H](n2cc(C=O)[nH]c2=O)[C@H](O)[C@@H]1O.

What is the InChIKey of (2S)-2-[[(2S,4R)-2-amino-5-carbamoyloxy-4-hydroxypentanoyl]amino]-2-[(2R,3S,4R,5R)-5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid?

The InChIKey is RQVSNRJHTPSRIL-MBZUMOGISA-N. The full InChI is InChI=1S/C16H23N5O11/c17-7(1-6(23)4-31-15(18)29)12(26)20-8(14(27)28)11-9(24)10(25)13(32-11)21-2-5(3-22)19-16(21)30/h2-3,6-11,13,23-25H,1,4,17H2,(H2,18,29)(H,19,30)(H,20,26)(H,27,28)/t6-,7+,8+,9+,10-,11-,13-/m1/s1.

What are the key properties of (2S)-2-[[(2S,4R)-2-amino-5-carbamoyloxy-4-hydroxypentanoyl]amino]-2-[(2R,3S,4R,5R)-5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid?

(2S)-2-[[(2S,4R)-2-amino-5-carbamoyloxy-4-hydroxypentanoyl]amino]-2-[(2R,3S,4R,5R)-5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid has a molecular weight of 461.38 g/mol, XLogP of -4.65, 10 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,4R)-2-amino-5-carbamoyloxy-4-hydroxypentanoyl]amino]-2-[(2R,3S,4R,5R)-5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid is sourced from PubChem (CID 171342408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).