[1-[(2R)-2-amino-3-methylbutanoyl]oxy-2-methylpropyl] (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1S,2R)-2-hydroxy-1-methoxy-3-octanoyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate

C30H53N5O10 — CID 53482867

About [1-[(2R)-2-amino-3-methylbutanoyl]oxy-2-methylpropyl] (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1S,2R)-2-hydroxy-1-methoxy-3-octanoyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate

[1-[(2R)-2-amino-3-methylbutanoyl]oxy-2-methylpropyl] (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1S,2R)-2-hydroxy-1-methoxy-3-octanoyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 53482867) has the molecular formula C30H53N5O10 and a molecular weight of 643.78 g/mol. Its IUPAC name is [1-[(2R)-2-amino-3-methylbutanoyl]oxy-2-methylpropyl] (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1S,2R)-2-hydroxy-1-methoxy-3-octanoyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

• Compound Name: [1-[(2R)-2-amino-3-methylbutanoyl]oxy-2-methylpropyl] (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1S,2R)-2-hydroxy-1-methoxy-3-octanoyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
• PubChem CID: 53482867
• Molecular Formula: C30H53N5O10
• Molecular Weight: 643.78 g/mol
• Exact Mass: 643.38
• IUPAC Name: [1-[(2R)-2-amino-3-methylbutanoyl]oxy-2-methylpropyl] (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1S,2R)-2-hydroxy-1-methoxy-3-octanoyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate
• SMILES: CCCCCCCC(=O)OC[C@@H](O)[C@H](OC)[C@@H]1OC(C(=O)OC(OC(=O)[C@H](N)C(C)C)C(C)C)=C[C@H](N=C(N)N)[C@H]1NC(C)=O
• InChI: InChI=1S/C30H53N5O10/c1-8-9-10-11-12-13-22(38)42-15-20(37)25(41-7)26-24(34-18(6)36)19(35-30(32)33)14-21(43-26)27(39)44-29(17(4)5)45-28(40)23(31)16(2)3/h14,16-17,19-20,23-26,29,37H,8-13,15,31H2,1-7H3,(H,34,36)(H4,32,33,35)/t19-,20+,23+,24+,25-,26+,29?/m0/s1
• InChIKey: VPHLDUQBEYVBAN-XDLVVCBNSA-N
• XLogP: 0.75
• TPSA: 237.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.78
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [1-[(2R)-2-amino-3-methylbutanoyl]oxy-2-methylpropyl] (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1S,2R)-2-hydroxy-1-methoxy-3-octanoyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?

The IUPAC name of [1-[(2R)-2-amino-3-methylbutanoyl]oxy-2-methylpropyl] (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1S,2R)-2-hydroxy-1-methoxy-3-octanoyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate (CID 53482867) is [1-[(2R)-2-amino-3-methylbutanoyl]oxy-2-methylpropyl] (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1S,2R)-2-hydroxy-1-methoxy-3-octanoyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate.

What is the SMILES notation for [1-[(2R)-2-amino-3-methylbutanoyl]oxy-2-methylpropyl] (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1S,2R)-2-hydroxy-1-methoxy-3-octanoyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?

The canonical SMILES for [1-[(2R)-2-amino-3-methylbutanoyl]oxy-2-methylpropyl] (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1S,2R)-2-hydroxy-1-methoxy-3-octanoyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate is CCCCCCCC(=O)OC[C@@H](O)[C@H](OC)[C@@H]1OC(C(=O)OC(OC(=O)[C@H](N)C(C)C)C(C)C)=C[C@H](N=C(N)N)[C@H]1NC(C)=O.

What is the InChIKey of [1-[(2R)-2-amino-3-methylbutanoyl]oxy-2-methylpropyl] (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1S,2R)-2-hydroxy-1-methoxy-3-octanoyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?

The InChIKey is VPHLDUQBEYVBAN-XDLVVCBNSA-N. The full InChI is InChI=1S/C30H53N5O10/c1-8-9-10-11-12-13-22(38)42-15-20(37)25(41-7)26-24(34-18(6)36)19(35-30(32)33)14-21(43-26)27(39)44-29(17(4)5)45-28(40)23(31)16(2)3/h14,16-17,19-20,23-26,29,37H,8-13,15,31H2,1-7H3,(H,34,36)(H4,32,33,35)/t19-,20+,23+,24+,25-,26+,29?/m0/s1.

What are the key properties of [1-[(2R)-2-amino-3-methylbutanoyl]oxy-2-methylpropyl] (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1S,2R)-2-hydroxy-1-methoxy-3-octanoyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate?

[1-[(2R)-2-amino-3-methylbutanoyl]oxy-2-methylpropyl] (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1S,2R)-2-hydroxy-1-methoxy-3-octanoyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 643.78 g/mol, XLogP of 0.75, 19 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2R)-2-amino-3-methylbutanoyl]oxy-2-methylpropyl] (2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1S,2R)-2-hydroxy-1-methoxy-3-octanoyloxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 53482867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).