[4-[[2-[[2-[3-[3-[2-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethylamino]-3-oxopropoxy]propanoylamino]-3-phenylpropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

C48H64N8O17 — CID 118570076

About [4-[[2-[[2-[3-[3-[2-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethylamino]-3-oxopropoxy]propanoylamino]-3-phenylpropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

[4-[[2-[[2-[3-[3-[2-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethylamino]-3-oxopropoxy]propanoylamino]-3-phenylpropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (PubChem CID 118570076) has the molecular formula C48H64N8O17 and a molecular weight of 1025.08 g/mol. Its IUPAC name is [4-[[2-[[2-[3-[3-[2-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethylamino]-3-oxopropoxy]propanoylamino]-3-phenylpropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.

Molecular Properties

• Compound Name: [4-[[2-[[2-[3-[3-[2-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethylamino]-3-oxopropoxy]propanoylamino]-3-phenylpropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
• PubChem CID: 118570076
• Molecular Formula: C48H64N8O17
• Molecular Weight: 1025.08 g/mol
• Exact Mass: 1024.44
• IUPAC Name: [4-[[2-[[2-[3-[3-[2-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethylamino]-3-oxopropoxy]propanoylamino]-3-phenylpropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
• SMILES: CC(=O)NC1C(OCCOCCNC(=O)CCOCCC(=O)NC(Cc2ccccc2)C(=O)NC(CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)CC(CO)C(O)C1O
• InChI: InChI=1S/C48H64N8O17/c1-30(58)52-42-39(27-33(28-57)43(61)44(42)62)71-25-24-70-23-20-50-40(59)17-21-69-22-18-41(60)54-38(26-31-6-3-2-4-7-31)46(64)55-37(8-5-19-51-47(49)65)45(63)53-34-11-9-32(10-12-34)29-72-48(66)73-36-15-13-35(14-16-36)56(67)68/h2-4,6-7,9-16,33,37-39,42-44,57,61-62H,5,8,17-29H2,1H3,(H,50,59)(H,52,58)(H,53,63)(H,54,60)(H,55,64)(H3,49,51,65)
• InChIKey: QWZVRFZZAAZONH-UHFFFAOYSA-N
• XLogP: 0.46
• TPSA: 367.67 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 30
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1025.08
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[2-[3-[3-[2-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethylamino]-3-oxopropoxy]propanoylamino]-3-phenylpropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?

The IUPAC name of [4-[[2-[[2-[3-[3-[2-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethylamino]-3-oxopropoxy]propanoylamino]-3-phenylpropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (CID 118570076) is [4-[[2-[[2-[3-[3-[2-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethylamino]-3-oxopropoxy]propanoylamino]-3-phenylpropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.

What is the SMILES notation for [4-[[2-[[2-[3-[3-[2-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethylamino]-3-oxopropoxy]propanoylamino]-3-phenylpropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?

The canonical SMILES for [4-[[2-[[2-[3-[3-[2-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethylamino]-3-oxopropoxy]propanoylamino]-3-phenylpropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is CC(=O)NC1C(OCCOCCNC(=O)CCOCCC(=O)NC(Cc2ccccc2)C(=O)NC(CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)CC(CO)C(O)C1O.

What is the InChIKey of [4-[[2-[[2-[3-[3-[2-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethylamino]-3-oxopropoxy]propanoylamino]-3-phenylpropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?

The InChIKey is QWZVRFZZAAZONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H64N8O17/c1-30(58)52-42-39(27-33(28-57)43(61)44(42)62)71-25-24-70-23-20-50-40(59)17-21-69-22-18-41(60)54-38(26-31-6-3-2-4-7-31)46(64)55-37(8-5-19-51-47(49)65)45(63)53-34-11-9-32(10-12-34)29-72-48(66)73-36-15-13-35(14-16-36)56(67)68/h2-4,6-7,9-16,33,37-39,42-44,57,61-62H,5,8,17-29H2,1H3,(H,50,59)(H,52,58)(H,53,63)(H,54,60)(H,55,64)(H3,49,51,65).

What are the key properties of [4-[[2-[[2-[3-[3-[2-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethylamino]-3-oxopropoxy]propanoylamino]-3-phenylpropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?

[4-[[2-[[2-[3-[3-[2-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethylamino]-3-oxopropoxy]propanoylamino]-3-phenylpropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate has a molecular weight of 1025.08 g/mol, XLogP of 0.46, 30 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[2-[3-[3-[2-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethylamino]-3-oxopropoxy]propanoylamino]-3-phenylpropanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 118570076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).