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

C34H57N5O11 — CID 162352866

IUPACditert-butyl (2S,4R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[[2-(2-nitroimidazol-1-yl)acetyl]-[3-(oxan-2-yloxy)propyl]amino]propyl]pentanedioate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(CCCN(CCCOC1CCCCO1)C(=O)Cn1ccnc1[N+](=O)[O-])C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C34H57N5O11/c1-32(2,3)48-28(41)24(22-25(29(42)49-33(4,5)6)36-31(43)50-34(7,8)9)14-12-17-37(18-13-21-47-27-15-10-11-20-46-27)26(40)23-38-19-16-35-30(38)39(44)45/h16,19,24-25,27H,10-15,17-18,20-23H2,1-9H3,(H,36,43)/t24?,25-,27?/m0/s1
InChIKeyIZIRWZXECVWWDD-AYIJWJHJSA-N
MW711.85 g/mol
LogP4.92
Rot. Bonds17

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

ditert-butyl (2S,4R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[[2-(2-nitroimidazol-1-yl)acetyl]-[3-(oxan-2-yloxy)propyl]amino]propyl]pentanedioate (PubChem CID 162352866) has the molecular formula C34H57N5O11 and a molecular weight of 711.85 g/mol. Its IUPAC name is ditert-butyl (2S,4R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[[2-(2-nitroimidazol-1-yl)acetyl]-[3-(oxan-2-yloxy)propyl]amino]propyl]pentanedioate.

Molecular Properties

Compound Nameditert-butyl (2S,4R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[[2-(2-nitroimidazol-1-yl)acetyl]-[3-(oxan-2-yloxy)propyl]amino]propyl]pentanedioate
PubChem CID162352866
Molecular FormulaC34H57N5O11
Molecular Weight711.85 g/mol
Exact Mass711.41
IUPAC Nameditert-butyl (2S,4R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[[2-(2-nitroimidazol-1-yl)acetyl]-[3-(oxan-2-yloxy)propyl]amino]propyl]pentanedioate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(CCCN(CCCOC1CCCCO1)C(=O)Cn1ccnc1[N+](=O)[O-])C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C34H57N5O11/c1-32(2,3)48-28(41)24(22-25(29(42)49-33(4,5)6)36-31(43)50-34(7,8)9)14-12-17-37(18-13-21-47-27-15-10-11-20-46-27)26(40)23-38-19-16-35-30(38)39(44)45/h16,19,24-25,27H,10-15,17-18,20-23H2,1-9H3,(H,36,43)/t24?,25-,27?/m0/s1
InChIKeyIZIRWZXECVWWDD-AYIJWJHJSA-N
XLogP4.92
TPSA190.66 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.85
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze ditert-butyl (2S,4R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[[2-(2-nitroimidazol-1-yl)acetyl]-[3-(oxan-2-yloxy)propyl]amino]propyl]pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S,4R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[[2-(2-nitroimidazol-1-yl)acetyl]-[3-(oxan-2-yloxy)propyl]amino]propyl]pentanedioate?
The IUPAC name of ditert-butyl (2S,4R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[[2-(2-nitroimidazol-1-yl)acetyl]-[3-(oxan-2-yloxy)propyl]amino]propyl]pentanedioate (CID 162352866) is ditert-butyl (2S,4R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[[2-(2-nitroimidazol-1-yl)acetyl]-[3-(oxan-2-yloxy)propyl]amino]propyl]pentanedioate.
What is the SMILES notation for ditert-butyl (2S,4R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[[2-(2-nitroimidazol-1-yl)acetyl]-[3-(oxan-2-yloxy)propyl]amino]propyl]pentanedioate?
The canonical SMILES for ditert-butyl (2S,4R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[[2-(2-nitroimidazol-1-yl)acetyl]-[3-(oxan-2-yloxy)propyl]amino]propyl]pentanedioate is CC(C)(C)OC(=O)N[C@@H](CC(CCCN(CCCOC1CCCCO1)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 (2S,4R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[[2-(2-nitroimidazol-1-yl)acetyl]-[3-(oxan-2-yloxy)propyl]amino]propyl]pentanedioate?
The InChIKey is IZIRWZXECVWWDD-AYIJWJHJSA-N. The full InChI is InChI=1S/C34H57N5O11/c1-32(2,3)48-28(41)24(22-25(29(42)49-33(4,5)6)36-31(43)50-34(7,8)9)14-12-17-37(18-13-21-47-27-15-10-11-20-46-27)26(40)23-38-19-16-35-30(38)39(44)45/h16,19,24-25,27H,10-15,17-18,20-23H2,1-9H3,(H,36,43)/t24?,25-,27?/m0/s1.
What are the key properties of ditert-butyl (2S,4R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[[2-(2-nitroimidazol-1-yl)acetyl]-[3-(oxan-2-yloxy)propyl]amino]propyl]pentanedioate?
ditert-butyl (2S,4R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[[2-(2-nitroimidazol-1-yl)acetyl]-[3-(oxan-2-yloxy)propyl]amino]propyl]pentanedioate has a molecular weight of 711.85 g/mol, XLogP of 4.92, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S,4R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[[2-(2-nitroimidazol-1-yl)acetyl]-[3-(oxan-2-yloxy)propyl]amino]propyl]pentanedioate is sourced from PubChem (CID 162352866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).