(2R,3R,4S)-3-acetamido-4-[[(cyclohexanecarbonyloxymethoxycarbonylamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylic acid

C28H42N4O13 — CID 10122219

About (2R,3R,4S)-3-acetamido-4-[[(cyclohexanecarbonyloxymethoxycarbonylamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,3R,4S)-3-acetamido-4-[[(cyclohexanecarbonyloxymethoxycarbonylamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 10122219) has the molecular formula C28H42N4O13 and a molecular weight of 642.66 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-[[(cyclohexanecarbonyloxymethoxycarbonylamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

• Compound Name: (2R,3R,4S)-3-acetamido-4-[[(cyclohexanecarbonyloxymethoxycarbonylamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylic acid
• PubChem CID: 10122219
• Molecular Formula: C28H42N4O13
• Molecular Weight: 642.66 g/mol
• Exact Mass: 642.27
• IUPAC Name: (2R,3R,4S)-3-acetamido-4-[[(cyclohexanecarbonyloxymethoxycarbonylamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES: CC(=O)N[C@H]1[C@H]([C@@H]2OCC[C@@H](O)[C@H]2O)OC(C(=O)O)=C[C@@H]1/N=C(\NC(=O)OCOC(=O)C1CCCCC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H42N4O13/c1-14(33)29-19-16(12-18(23(36)37)44-21(19)22-20(35)17(34)10-11-41-22)30-25(32-27(40)45-28(2,3)4)31-26(39)43-13-42-24(38)15-8-6-5-7-9-15/h12,15-17,19-22,34-35H,5-11,13H2,1-4H3,(H,29,33)(H,36,37)(H2,30,31,32,39,40)/t16-,17+,19+,20+,21+,22+/m0/s1
• InChIKey: DENZLOOQLIZVRY-FGCSWFGJSA-N
• XLogP: 0.43
• TPSA: 240.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	642.66
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-acetamido-4-[[(cyclohexanecarbonyloxymethoxycarbonylamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylic acid?

The IUPAC name of (2R,3R,4S)-3-acetamido-4-[[(cyclohexanecarbonyloxymethoxycarbonylamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 10122219) is (2R,3R,4S)-3-acetamido-4-[[(cyclohexanecarbonyloxymethoxycarbonylamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylic acid.

What is the SMILES notation for (2R,3R,4S)-3-acetamido-4-[[(cyclohexanecarbonyloxymethoxycarbonylamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylic acid?

The canonical SMILES for (2R,3R,4S)-3-acetamido-4-[[(cyclohexanecarbonyloxymethoxycarbonylamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@@H]2OCC[C@@H](O)[C@H]2O)OC(C(=O)O)=C[C@@H]1/N=C(\NC(=O)OCOC(=O)C1CCCCC1)NC(=O)OC(C)(C)C.

What is the InChIKey of (2R,3R,4S)-3-acetamido-4-[[(cyclohexanecarbonyloxymethoxycarbonylamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylic acid?

The InChIKey is DENZLOOQLIZVRY-FGCSWFGJSA-N. The full InChI is InChI=1S/C28H42N4O13/c1-14(33)29-19-16(12-18(23(36)37)44-21(19)22-20(35)17(34)10-11-41-22)30-25(32-27(40)45-28(2,3)4)31-26(39)43-13-42-24(38)15-8-6-5-7-9-15/h12,15-17,19-22,34-35H,5-11,13H2,1-4H3,(H,29,33)(H,36,37)(H2,30,31,32,39,40)/t16-,17+,19+,20+,21+,22+/m0/s1.

What are the key properties of (2R,3R,4S)-3-acetamido-4-[[(cyclohexanecarbonyloxymethoxycarbonylamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylic acid?

(2R,3R,4S)-3-acetamido-4-[[(cyclohexanecarbonyloxymethoxycarbonylamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 642.66 g/mol, XLogP of 0.43, 7 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-3-acetamido-4-[[(cyclohexanecarbonyloxymethoxycarbonylamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 10122219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).