benzyl N-[(5S)-6-(hydroxyamino)-5-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoylamino]-6-oxohexyl]carbamate

C18H27N5O7 — CID 50914161

About benzyl N-[(5S)-6-(hydroxyamino)-5-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoylamino]-6-oxohexyl]carbamate

benzyl N-[(5S)-6-(hydroxyamino)-5-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoylamino]-6-oxohexyl]carbamate (PubChem CID 50914161) has the molecular formula C18H27N5O7 and a molecular weight of 425.44 g/mol. Its IUPAC name is benzyl N-[(5S)-6-(hydroxyamino)-5-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoylamino]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(5S)-6-(hydroxyamino)-5-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoylamino]-6-oxohexyl]carbamate
• PubChem CID: 50914161
• Molecular Formula: C18H27N5O7
• Molecular Weight: 425.44 g/mol
• Exact Mass: 425.19
• IUPAC Name: benzyl N-[(5S)-6-(hydroxyamino)-5-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoylamino]-6-oxohexyl]carbamate
• SMILES: C[C@H](NC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NO)C(=O)NO
• InChI: InChI=1S/C18H27N5O7/c1-12(15(24)22-28)20-17(26)21-14(16(25)23-29)9-5-6-10-19-18(27)30-11-13-7-3-2-4-8-13/h2-4,7-8,12,14,28-29H,5-6,9-11H2,1H3,(H,19,27)(H,22,24)(H,23,25)(H2,20,21,26)/t12-,14-/m0/s1
• InChIKey: ZTNNRXFRYLKQJB-JSGCOSHPSA-N
• XLogP: 0.15
• TPSA: 178.12 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.44
LogP ≤ 5	0.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5S)-6-(hydroxyamino)-5-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoylamino]-6-oxohexyl]carbamate?

The IUPAC name of benzyl N-[(5S)-6-(hydroxyamino)-5-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoylamino]-6-oxohexyl]carbamate (CID 50914161) is benzyl N-[(5S)-6-(hydroxyamino)-5-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoylamino]-6-oxohexyl]carbamate.

What is the SMILES notation for benzyl N-[(5S)-6-(hydroxyamino)-5-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoylamino]-6-oxohexyl]carbamate?

The canonical SMILES for benzyl N-[(5S)-6-(hydroxyamino)-5-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoylamino]-6-oxohexyl]carbamate is C[C@H](NC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NO)C(=O)NO.

What is the InChIKey of benzyl N-[(5S)-6-(hydroxyamino)-5-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoylamino]-6-oxohexyl]carbamate?

The InChIKey is ZTNNRXFRYLKQJB-JSGCOSHPSA-N. The full InChI is InChI=1S/C18H27N5O7/c1-12(15(24)22-28)20-17(26)21-14(16(25)23-29)9-5-6-10-19-18(27)30-11-13-7-3-2-4-8-13/h2-4,7-8,12,14,28-29H,5-6,9-11H2,1H3,(H,19,27)(H,22,24)(H,23,25)(H2,20,21,26)/t12-,14-/m0/s1.

What are the key properties of benzyl N-[(5S)-6-(hydroxyamino)-5-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoylamino]-6-oxohexyl]carbamate?

benzyl N-[(5S)-6-(hydroxyamino)-5-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoylamino]-6-oxohexyl]carbamate has a molecular weight of 425.44 g/mol, XLogP of 0.15, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(5S)-6-(hydroxyamino)-5-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]carbamoylamino]-6-oxohexyl]carbamate is sourced from PubChem (CID 50914161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).