(3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-[(3S)-3-(propan-2-ylsulfonylamino)piperidin-1-yl]cyclohexene-1-carboxylic acid

C18H32N6O5S — CID 72720754

About (3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-[(3S)-3-(propan-2-ylsulfonylamino)piperidin-1-yl]cyclohexene-1-carboxylic acid

(3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-[(3S)-3-(propan-2-ylsulfonylamino)piperidin-1-yl]cyclohexene-1-carboxylic acid (PubChem CID 72720754) has the molecular formula C18H32N6O5S and a molecular weight of 444.56 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-[(3S)-3-(propan-2-ylsulfonylamino)piperidin-1-yl]cyclohexene-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-[(3S)-3-(propan-2-ylsulfonylamino)piperidin-1-yl]cyclohexene-1-carboxylic acid
• PubChem CID: 72720754
• Molecular Formula: C18H32N6O5S
• Molecular Weight: 444.56 g/mol
• Exact Mass: 444.22
• IUPAC Name: (3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-[(3S)-3-(propan-2-ylsulfonylamino)piperidin-1-yl]cyclohexene-1-carboxylic acid
• SMILES: CC(=O)N[C@@H]1[C@@H](N=C(N)N)CC(C(=O)O)=C[C@H]1N1CCC[C@H](NS(=O)(=O)C(C)C)C1
• InChI: InChI=1S/C18H32N6O5S/c1-10(2)30(28,29)23-13-5-4-6-24(9-13)15-8-12(17(26)27)7-14(22-18(19)20)16(15)21-11(3)25/h8,10,13-16,23H,4-7,9H2,1-3H3,(H,21,25)(H,26,27)(H4,19,20,22)/t13-,14-,15+,16+/m0/s1
• InChIKey: GCBYXKNJQPCVNJ-CAOSSQGBSA-N
• XLogP: -1.29
• TPSA: 180.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.56
LogP ≤ 5	-1.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-[(3S)-3-(propan-2-ylsulfonylamino)piperidin-1-yl]cyclohexene-1-carboxylic acid?

The IUPAC name of (3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-[(3S)-3-(propan-2-ylsulfonylamino)piperidin-1-yl]cyclohexene-1-carboxylic acid (CID 72720754) is (3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-[(3S)-3-(propan-2-ylsulfonylamino)piperidin-1-yl]cyclohexene-1-carboxylic acid.

What is the SMILES notation for (3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-[(3S)-3-(propan-2-ylsulfonylamino)piperidin-1-yl]cyclohexene-1-carboxylic acid?

The canonical SMILES for (3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-[(3S)-3-(propan-2-ylsulfonylamino)piperidin-1-yl]cyclohexene-1-carboxylic acid is CC(=O)N[C@@H]1[C@@H](N=C(N)N)CC(C(=O)O)=C[C@H]1N1CCC[C@H](NS(=O)(=O)C(C)C)C1.

What is the InChIKey of (3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-[(3S)-3-(propan-2-ylsulfonylamino)piperidin-1-yl]cyclohexene-1-carboxylic acid?

The InChIKey is GCBYXKNJQPCVNJ-CAOSSQGBSA-N. The full InChI is InChI=1S/C18H32N6O5S/c1-10(2)30(28,29)23-13-5-4-6-24(9-13)15-8-12(17(26)27)7-14(22-18(19)20)16(15)21-11(3)25/h8,10,13-16,23H,4-7,9H2,1-3H3,(H,21,25)(H,26,27)(H4,19,20,22)/t13-,14-,15+,16+/m0/s1.

What are the key properties of (3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-[(3S)-3-(propan-2-ylsulfonylamino)piperidin-1-yl]cyclohexene-1-carboxylic acid?

(3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-[(3S)-3-(propan-2-ylsulfonylamino)piperidin-1-yl]cyclohexene-1-carboxylic acid has a molecular weight of 444.56 g/mol, XLogP of -1.29, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-[(3S)-3-(propan-2-ylsulfonylamino)piperidin-1-yl]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 72720754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).