tert-butyl N-[(2S)-3-methyl-1-[2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethylamino]-1-oxobutan-2-yl]carbamate

C22H42N4O6 — CID 10695217

IUPACtert-butyl N-[(2S)-3-methyl-1-[2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethylamino]-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCCNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C22H42N4O6/c1-13(2)15(25-19(29)31-21(5,6)7)17(27)23-11-12-24-18(28)16(14(3)4)26-20(30)32-22(8,9)10/h13-16H,11-12H2,1-10H3,(H,23,27)(H,24,28)(H,25,29)(H,26,30)/t15-,16-/m0/s1
InChIKeyCFJRJVLLIPGLOP-HOTGVXAUSA-N
MW458.60 g/mol
LogP2.32
Rot. Bonds9

About tert-butyl N-[(2S)-3-methyl-1-[2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethylamino]-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-3-methyl-1-[2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethylamino]-1-oxobutan-2-yl]carbamate (PubChem CID 10695217) has the molecular formula C22H42N4O6 and a molecular weight of 458.60 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-methyl-1-[2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethylamino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-methyl-1-[2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethylamino]-1-oxobutan-2-yl]carbamate
PubChem CID10695217
Molecular FormulaC22H42N4O6
Molecular Weight458.60 g/mol
Exact Mass458.31
IUPAC Nametert-butyl N-[(2S)-3-methyl-1-[2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethylamino]-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCCNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C22H42N4O6/c1-13(2)15(25-19(29)31-21(5,6)7)17(27)23-11-12-24-18(28)16(14(3)4)26-20(30)32-22(8,9)10/h13-16H,11-12H2,1-10H3,(H,23,27)(H,24,28)(H,25,29)(H,26,30)/t15-,16-/m0/s1
InChIKeyCFJRJVLLIPGLOP-HOTGVXAUSA-N
XLogP2.32
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-methyl-1-[2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethylamino]-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-methyl-1-[2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethylamino]-1-oxobutan-2-yl]carbamate (CID 10695217) is tert-butyl N-[(2S)-3-methyl-1-[2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethylamino]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-methyl-1-[2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethylamino]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-methyl-1-[2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethylamino]-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCCNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[(2S)-3-methyl-1-[2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethylamino]-1-oxobutan-2-yl]carbamate?
The InChIKey is CFJRJVLLIPGLOP-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H42N4O6/c1-13(2)15(25-19(29)31-21(5,6)7)17(27)23-11-12-24-18(28)16(14(3)4)26-20(30)32-22(8,9)10/h13-16H,11-12H2,1-10H3,(H,23,27)(H,24,28)(H,25,29)(H,26,30)/t15-,16-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-methyl-1-[2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethylamino]-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-3-methyl-1-[2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethylamino]-1-oxobutan-2-yl]carbamate has a molecular weight of 458.60 g/mol, XLogP of 2.32, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-methyl-1-[2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethylamino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 10695217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).