(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5-dihydroimidazol-2-yl]amino]pentanoic acid

C28H34N4O6 — CID 178190216

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5-dihydroimidazol-2-yl]amino]pentanoic acid
SMILESCC(C)(C)OC(=O)N1CCN=C1NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C28H34N4O6/c1-28(2,3)38-27(36)32-16-15-30-25(32)29-14-8-13-23(24(33)34)31-26(35)37-17-22-20-11-6-4-9-18(20)19-10-5-7-12-21(19)22/h4-7,9-12,22-23H,8,13-17H2,1-3H3,(H,29,30)(H,31,35)(H,33,34)/t23-/m0/s1
InChIKeyKQOHDYHEOIZEQD-QHCPKHFHSA-N
MW522.60 g/mol
LogP3.95
Rot. Bonds8

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5-dihydroimidazol-2-yl]amino]pentanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5-dihydroimidazol-2-yl]amino]pentanoic acid (PubChem CID 178190216) has the molecular formula C28H34N4O6 and a molecular weight of 522.60 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5-dihydroimidazol-2-yl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5-dihydroimidazol-2-yl]amino]pentanoic acid
PubChem CID178190216
Molecular FormulaC28H34N4O6
Molecular Weight522.60 g/mol
Exact Mass522.25
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5-dihydroimidazol-2-yl]amino]pentanoic acid
SMILESCC(C)(C)OC(=O)N1CCN=C1NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C28H34N4O6/c1-28(2,3)38-27(36)32-16-15-30-25(32)29-14-8-13-23(24(33)34)31-26(35)37-17-22-20-11-6-4-9-18(20)19-10-5-7-12-21(19)22/h4-7,9-12,22-23H,8,13-17H2,1-3H3,(H,29,30)(H,31,35)(H,33,34)/t23-/m0/s1
InChIKeyKQOHDYHEOIZEQD-QHCPKHFHSA-N
XLogP3.95
TPSA129.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5-dihydroimidazol-2-yl]amino]pentanoic acid 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 (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5-dihydroimidazol-2-yl]amino]pentanoic acid?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5-dihydroimidazol-2-yl]amino]pentanoic acid (CID 178190216) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5-dihydroimidazol-2-yl]amino]pentanoic acid.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5-dihydroimidazol-2-yl]amino]pentanoic acid?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5-dihydroimidazol-2-yl]amino]pentanoic acid is CC(C)(C)OC(=O)N1CCN=C1NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5-dihydroimidazol-2-yl]amino]pentanoic acid?
The InChIKey is KQOHDYHEOIZEQD-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H34N4O6/c1-28(2,3)38-27(36)32-16-15-30-25(32)29-14-8-13-23(24(33)34)31-26(35)37-17-22-20-11-6-4-9-18(20)19-10-5-7-12-21(19)22/h4-7,9-12,22-23H,8,13-17H2,1-3H3,(H,29,30)(H,31,35)(H,33,34)/t23-/m0/s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5-dihydroimidazol-2-yl]amino]pentanoic acid?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5-dihydroimidazol-2-yl]amino]pentanoic acid has a molecular weight of 522.60 g/mol, XLogP of 3.95, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5-dihydroimidazol-2-yl]amino]pentanoic acid is sourced from PubChem (CID 178190216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).