ditert-butyl (2R,4S)-2-[3-[3-fluoropropyl-[2-(2-nitroimidazol-1-yl)acetyl]amino]propyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

C29H48FN5O9 — CID 162352878

About ditert-butyl (2R,4S)-2-[3-[3-fluoropropyl-[2-(2-nitroimidazol-1-yl)acetyl]amino]propyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

ditert-butyl (2R,4S)-2-[3-[3-fluoropropyl-[2-(2-nitroimidazol-1-yl)acetyl]amino]propyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (PubChem CID 162352878) has the molecular formula C29H48FN5O9 and a molecular weight of 629.73 g/mol. Its IUPAC name is ditert-butyl (2R,4S)-2-[3-[3-fluoropropyl-[2-(2-nitroimidazol-1-yl)acetyl]amino]propyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.

Molecular Properties

• Compound Name: ditert-butyl (2R,4S)-2-[3-[3-fluoropropyl-[2-(2-nitroimidazol-1-yl)acetyl]amino]propyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
• PubChem CID: 162352878
• Molecular Formula: C29H48FN5O9
• Molecular Weight: 629.73 g/mol
• Exact Mass: 629.34
• IUPAC Name: ditert-butyl (2R,4S)-2-[3-[3-fluoropropyl-[2-(2-nitroimidazol-1-yl)acetyl]amino]propyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
• SMILES: CC(C)(C)OC(=O)N[C@@H](C[C@@H](CCCN(CCCF)C(=O)Cn1ccnc1[N+](=O)[O-])C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H48FN5O9/c1-27(2,3)42-23(37)20(18-21(24(38)43-28(4,5)6)32-26(39)44-29(7,8)9)12-10-15-33(16-11-13-30)22(36)19-34-17-14-31-25(34)35(40)41/h14,17,20-21H,10-13,15-16,18-19H2,1-9H3,(H,32,39)/t20-,21+/m1/s1
• InChIKey: DYXHENFOSFPPDA-RTWAWAEBSA-N
• XLogP: 4.34
• TPSA: 172.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.73
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2R,4S)-2-[3-[3-fluoropropyl-[2-(2-nitroimidazol-1-yl)acetyl]amino]propyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?

The IUPAC name of ditert-butyl (2R,4S)-2-[3-[3-fluoropropyl-[2-(2-nitroimidazol-1-yl)acetyl]amino]propyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (CID 162352878) is ditert-butyl (2R,4S)-2-[3-[3-fluoropropyl-[2-(2-nitroimidazol-1-yl)acetyl]amino]propyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.

What is the SMILES notation for ditert-butyl (2R,4S)-2-[3-[3-fluoropropyl-[2-(2-nitroimidazol-1-yl)acetyl]amino]propyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?

The canonical SMILES for ditert-butyl (2R,4S)-2-[3-[3-fluoropropyl-[2-(2-nitroimidazol-1-yl)acetyl]amino]propyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is CC(C)(C)OC(=O)N[C@@H](C[C@@H](CCCN(CCCF)C(=O)Cn1ccnc1[N+](=O)[O-])C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl (2R,4S)-2-[3-[3-fluoropropyl-[2-(2-nitroimidazol-1-yl)acetyl]amino]propyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?

The InChIKey is DYXHENFOSFPPDA-RTWAWAEBSA-N. The full InChI is InChI=1S/C29H48FN5O9/c1-27(2,3)42-23(37)20(18-21(24(38)43-28(4,5)6)32-26(39)44-29(7,8)9)12-10-15-33(16-11-13-30)22(36)19-34-17-14-31-25(34)35(40)41/h14,17,20-21H,10-13,15-16,18-19H2,1-9H3,(H,32,39)/t20-,21+/m1/s1.

What are the key properties of ditert-butyl (2R,4S)-2-[3-[3-fluoropropyl-[2-(2-nitroimidazol-1-yl)acetyl]amino]propyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?

ditert-butyl (2R,4S)-2-[3-[3-fluoropropyl-[2-(2-nitroimidazol-1-yl)acetyl]amino]propyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate has a molecular weight of 629.73 g/mol, XLogP of 4.34, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (2R,4S)-2-[3-[3-fluoropropyl-[2-(2-nitroimidazol-1-yl)acetyl]amino]propyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is sourced from PubChem (CID 162352878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).