tert-butyl 3-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]propanoate

C35H60N4O9 — CID 58604779

IUPACtert-butyl 3-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]propanoate
SMILESCCCC(NC(=O)[C@@H]1CC(OC(C)(C)C)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCCC(=O)OC(C)(C)C
InChIInChI=1S/C35H60N4O9/c1-11-15-24(28(41)30(43)36-19-18-26(40)47-34(5,6)7)37-29(42)25-20-23(46-33(2,3)4)21-39(25)31(44)27(22-16-13-12-14-17-22)38-32(45)48-35(8,9)10/h22-25,27H,11-21H2,1-10H3,(H,36,43)(H,37,42)(H,38,45)/t23?,24?,25-,27-/m0/s1
InChIKeyOEAXODFYZJQNIR-SPSLYSOASA-N
MW680.88 g/mol
LogP3.95
Rot. Bonds13

About tert-butyl 3-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]propanoate

tert-butyl 3-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]propanoate (PubChem CID 58604779) has the molecular formula C35H60N4O9 and a molecular weight of 680.88 g/mol. Its IUPAC name is tert-butyl 3-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]propanoate
PubChem CID58604779
Molecular FormulaC35H60N4O9
Molecular Weight680.88 g/mol
Exact Mass680.44
IUPAC Nametert-butyl 3-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]propanoate
SMILESCCCC(NC(=O)[C@@H]1CC(OC(C)(C)C)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCCC(=O)OC(C)(C)C
InChIInChI=1S/C35H60N4O9/c1-11-15-24(28(41)30(43)36-19-18-26(40)47-34(5,6)7)37-29(42)25-20-23(46-33(2,3)4)21-39(25)31(44)27(22-16-13-12-14-17-22)38-32(45)48-35(8,9)10/h22-25,27H,11-21H2,1-10H3,(H,36,43)(H,37,42)(H,38,45)/t23?,24?,25-,27-/m0/s1
InChIKeyOEAXODFYZJQNIR-SPSLYSOASA-N
XLogP3.95
TPSA169.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.88
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]propanoate?
The IUPAC name of tert-butyl 3-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]propanoate (CID 58604779) is tert-butyl 3-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]propanoate.
What is the SMILES notation for tert-butyl 3-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]propanoate?
The canonical SMILES for tert-butyl 3-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]propanoate is CCCC(NC(=O)[C@@H]1CC(OC(C)(C)C)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]propanoate?
The InChIKey is OEAXODFYZJQNIR-SPSLYSOASA-N. The full InChI is InChI=1S/C35H60N4O9/c1-11-15-24(28(41)30(43)36-19-18-26(40)47-34(5,6)7)37-29(42)25-20-23(46-33(2,3)4)21-39(25)31(44)27(22-16-13-12-14-17-22)38-32(45)48-35(8,9)10/h22-25,27H,11-21H2,1-10H3,(H,36,43)(H,37,42)(H,38,45)/t23?,24?,25-,27-/m0/s1.
What are the key properties of tert-butyl 3-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]propanoate?
tert-butyl 3-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]propanoate has a molecular weight of 680.88 g/mol, XLogP of 3.95, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]propanoate is sourced from PubChem (CID 58604779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).