(2S)-2-[[(2R)-2-[[(1R,2S,3S,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]-N-(4-nitrophenyl)propanamide

C20H26N4O9 — CID 52943111

IUPAC(2S)-2-[[(2R)-2-[[(1R,2S,3S,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]-N-(4-nitrophenyl)propanamide
SMILESCC(=O)N[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](O)[C@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H26N4O9/c1-9(18(27)23-12-4-6-13(7-5-12)24(29)30)21-19(28)10(2)32-17-15(22-11(3)25)20-31-8-14(33-20)16(17)26/h4-7,9-10,14-17,20,26H,8H2,1-3H3,(H,21,28)(H,22,25)(H,23,27)/t9-,10+,14+,15+,16+,17-,20+/m0/s1
InChIKeyKSJVHDBKGVDFQD-NVFPNOGMSA-N
MW466.45 g/mol
LogP-0.57
Rot. Bonds8

About (2S)-2-[[(2R)-2-[[(1R,2S,3S,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]-N-(4-nitrophenyl)propanamide

(2S)-2-[[(2R)-2-[[(1R,2S,3S,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]-N-(4-nitrophenyl)propanamide (PubChem CID 52943111) has the molecular formula C20H26N4O9 and a molecular weight of 466.45 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(1R,2S,3S,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]-N-(4-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-[[(1R,2S,3S,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]-N-(4-nitrophenyl)propanamide
PubChem CID52943111
Molecular FormulaC20H26N4O9
Molecular Weight466.45 g/mol
Exact Mass466.17
IUPAC Name(2S)-2-[[(2R)-2-[[(1R,2S,3S,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]-N-(4-nitrophenyl)propanamide
SMILESCC(=O)N[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](O)[C@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H26N4O9/c1-9(18(27)23-12-4-6-13(7-5-12)24(29)30)21-19(28)10(2)32-17-15(22-11(3)25)20-31-8-14(33-20)16(17)26/h4-7,9-10,14-17,20,26H,8H2,1-3H3,(H,21,28)(H,22,25)(H,23,27)/t9-,10+,14+,15+,16+,17-,20+/m0/s1
InChIKeyKSJVHDBKGVDFQD-NVFPNOGMSA-N
XLogP-0.57
TPSA178.36 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 5-0.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2R)-2-[[(1R,2S,3S,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]-N-(4-nitrophenyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[[(1R,2S,3S,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]-N-(4-nitrophenyl)propanamide?
The IUPAC name of (2S)-2-[[(2R)-2-[[(1R,2S,3S,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]-N-(4-nitrophenyl)propanamide (CID 52943111) is (2S)-2-[[(2R)-2-[[(1R,2S,3S,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]-N-(4-nitrophenyl)propanamide.
What is the SMILES notation for (2S)-2-[[(2R)-2-[[(1R,2S,3S,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]-N-(4-nitrophenyl)propanamide?
The canonical SMILES for (2S)-2-[[(2R)-2-[[(1R,2S,3S,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]-N-(4-nitrophenyl)propanamide is CC(=O)N[C@H]1[C@@H]2OC[C@@H](O2)[C@@H](O)[C@H]1O[C@H](C)C(=O)N[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-2-[[(2R)-2-[[(1R,2S,3S,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]-N-(4-nitrophenyl)propanamide?
The InChIKey is KSJVHDBKGVDFQD-NVFPNOGMSA-N. The full InChI is InChI=1S/C20H26N4O9/c1-9(18(27)23-12-4-6-13(7-5-12)24(29)30)21-19(28)10(2)32-17-15(22-11(3)25)20-31-8-14(33-20)16(17)26/h4-7,9-10,14-17,20,26H,8H2,1-3H3,(H,21,28)(H,22,25)(H,23,27)/t9-,10+,14+,15+,16+,17-,20+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-[[(1R,2S,3S,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]-N-(4-nitrophenyl)propanamide?
(2S)-2-[[(2R)-2-[[(1R,2S,3S,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]-N-(4-nitrophenyl)propanamide has a molecular weight of 466.45 g/mol, XLogP of -0.57, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-[[(1R,2S,3S,4R,5R)-4-acetamido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]-N-(4-nitrophenyl)propanamide is sourced from PubChem (CID 52943111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).