2-[5-[(1S)-1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl (4-nitrophenyl) carbonate

C28H35N7O9 — CID 23730224

About 2-[5-[(1S)-1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl (4-nitrophenyl) carbonate

2-[5-[(1S)-1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl (4-nitrophenyl) carbonate (PubChem CID 23730224) has the molecular formula C28H35N7O9 and a molecular weight of 613.63 g/mol. Its IUPAC name is 2-[5-[(1S)-1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl (4-nitrophenyl) carbonate.

Molecular Properties

• Compound Name: 2-[5-[(1S)-1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl (4-nitrophenyl) carbonate
• PubChem CID: 23730224
• Molecular Formula: C28H35N7O9
• Molecular Weight: 613.63 g/mol
• Exact Mass: 613.25
• IUPAC Name: 2-[5-[(1S)-1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl (4-nitrophenyl) carbonate
• SMILES: CC(C)(C)OC(=O)NC(C)(C)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCOC(=O)Oc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C28H35N7O9/c1-27(2,3)44-25(37)30-28(4,5)24(36)29-22(18-41-17-19-9-7-6-8-10-19)23-31-32-33-34(23)15-16-42-26(38)43-21-13-11-20(12-14-21)35(39)40/h6-14,22H,15-18H2,1-5H3,(H,29,36)(H,30,37)/t22-/m1/s1
• InChIKey: VKAZILZDHMKGPA-JOCHJYFZSA-N
• XLogP: 3.47
• TPSA: 198.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.63
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1S)-1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl (4-nitrophenyl) carbonate?

The IUPAC name of 2-[5-[(1S)-1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl (4-nitrophenyl) carbonate (CID 23730224) is 2-[5-[(1S)-1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl (4-nitrophenyl) carbonate.

What is the SMILES notation for 2-[5-[(1S)-1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl (4-nitrophenyl) carbonate?

The canonical SMILES for 2-[5-[(1S)-1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl (4-nitrophenyl) carbonate is CC(C)(C)OC(=O)NC(C)(C)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCOC(=O)Oc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 2-[5-[(1S)-1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl (4-nitrophenyl) carbonate?

The InChIKey is VKAZILZDHMKGPA-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H35N7O9/c1-27(2,3)44-25(37)30-28(4,5)24(36)29-22(18-41-17-19-9-7-6-8-10-19)23-31-32-33-34(23)15-16-42-26(38)43-21-13-11-20(12-14-21)35(39)40/h6-14,22H,15-18H2,1-5H3,(H,29,36)(H,30,37)/t22-/m1/s1.

What are the key properties of 2-[5-[(1S)-1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl (4-nitrophenyl) carbonate?

2-[5-[(1S)-1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl (4-nitrophenyl) carbonate has a molecular weight of 613.63 g/mol, XLogP of 3.47, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(1S)-1-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-phenylmethoxyethyl]tetrazol-1-yl]ethyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 23730224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).