butyl (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylate

C18H30N4O7 — CID 10112455

About butyl (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylate

butyl (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 10112455) has the molecular formula C18H30N4O7 and a molecular weight of 414.46 g/mol. Its IUPAC name is butyl (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

• Compound Name: butyl (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylate
• PubChem CID: 10112455
• Molecular Formula: C18H30N4O7
• Molecular Weight: 414.46 g/mol
• Exact Mass: 414.21
• IUPAC Name: butyl (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylate
• SMILES: CCCCOC(=O)C1=C[C@H](N=C(N)N)[C@@H](NC(C)=O)[C@H]([C@@H]2OCC[C@@H](O)[C@H]2O)O1
• InChI: InChI=1S/C18H30N4O7/c1-3-4-6-28-17(26)12-8-10(22-18(19)20)13(21-9(2)23)15(29-12)16-14(25)11(24)5-7-27-16/h8,10-11,13-16,24-25H,3-7H2,1-2H3,(H,21,23)(H4,19,20,22)/t10-,11+,13+,14+,15+,16+/m0/s1
• InChIKey: FWUJFKQBDCJICO-QAIMWQPPSA-N
• XLogP: -1.73
• TPSA: 178.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.46
LogP ≤ 5	-1.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 butyl (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylate?

The IUPAC name of butyl (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylate (CID 10112455) is butyl (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylate.

What is the SMILES notation for butyl (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylate?

The canonical SMILES for butyl (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylate is CCCCOC(=O)C1=C[C@H](N=C(N)N)[C@@H](NC(C)=O)[C@H]([C@@H]2OCC[C@@H](O)[C@H]2O)O1.

What is the InChIKey of butyl (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylate?

The InChIKey is FWUJFKQBDCJICO-QAIMWQPPSA-N. The full InChI is InChI=1S/C18H30N4O7/c1-3-4-6-28-17(26)12-8-10(22-18(19)20)13(21-9(2)23)15(29-12)16-14(25)11(24)5-7-27-16/h8,10-11,13-16,24-25H,3-7H2,1-2H3,(H,21,23)(H4,19,20,22)/t10-,11+,13+,14+,15+,16+/m0/s1.

What are the key properties of butyl (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylate?

butyl (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 414.46 g/mol, XLogP of -1.73, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(2R,3R,4R)-3,4-dihydroxyoxan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 10112455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).