[4-[[(2S)-2-[[(2S)-2-[[5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

C45H46N6O10 — CID 163656101

About [4-[[(2S)-2-[[(2S)-2-[[5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

[4-[[(2S)-2-[[(2S)-2-[[5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (PubChem CID 163656101) has the molecular formula C45H46N6O10 and a molecular weight of 830.90 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[[5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-2-[[5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
• PubChem CID: 163656101
• Molecular Formula: C45H46N6O10
• Molecular Weight: 830.90 g/mol
• Exact Mass: 830.33
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-[[5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
• SMILES: CC(C)[C@H](NC(=O)CCCC(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C45H46N6O10/c1-29(2)42(44(56)47-30(3)43(55)48-35-19-15-31(16-20-35)28-60-45(57)61-37-23-21-36(22-24-37)51(58)59)49-40(53)14-8-13-39(52)46-26-25-41(54)50-27-34-11-5-4-9-32(34)17-18-33-10-6-7-12-38(33)50/h4-7,9-12,15-16,19-24,29-30,42H,8,13-14,25-28H2,1-3H3,(H,46,52)(H,47,56)(H,48,55)(H,49,53)/t30-,42-/m0/s1
• InChIKey: IQIZCOLLDXAPFU-MIKJVJEASA-N
• XLogP: 5.52
• TPSA: 215.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.90
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-[[5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-2-[[5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (CID 163656101) is [4-[[(2S)-2-[[(2S)-2-[[5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-[[5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-[[5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is CC(C)[C@H](NC(=O)CCCC(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[[5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?

The InChIKey is IQIZCOLLDXAPFU-MIKJVJEASA-N. The full InChI is InChI=1S/C45H46N6O10/c1-29(2)42(44(56)47-30(3)43(55)48-35-19-15-31(16-20-35)28-60-45(57)61-37-23-21-36(22-24-37)51(58)59)49-40(53)14-8-13-39(52)46-26-25-41(54)50-27-34-11-5-4-9-32(34)17-18-33-10-6-7-12-38(33)50/h4-7,9-12,15-16,19-24,29-30,42H,8,13-14,25-28H2,1-3H3,(H,46,52)(H,47,56)(H,48,55)(H,49,53)/t30-,42-/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-[[5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?

[4-[[(2S)-2-[[(2S)-2-[[5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate has a molecular weight of 830.90 g/mol, XLogP of 5.52, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-[[5-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 163656101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).