tert-butyl N-methyl-N-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-4-phenylbutan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate

C34H56N4O6 — CID 131714439

IUPACtert-butyl N-methyl-N-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-4-phenylbutan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@@H](C(=O)N[C@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)Cc1ccccc1)C(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C34H56N4O6/c1-21(2)18-26(30(40)35-24(7)28(39)20-25-16-14-13-15-17-25)37(11)32(42)29(23(5)6)36-31(41)27(19-22(3)4)38(12)33(43)44-34(8,9)10/h13-17,21-24,26-27,29H,18-20H2,1-12H3,(H,35,40)(H,36,41)/t24-,26-,27-,29-/m0/s1
InChIKeyLEHQTKSFUUAEAH-CXXWFMJBSA-N
MW616.84 g/mol
LogP4.60
Rot. Bonds15

About tert-butyl N-methyl-N-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-4-phenylbutan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate

tert-butyl N-methyl-N-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-4-phenylbutan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate (PubChem CID 131714439) has the molecular formula C34H56N4O6 and a molecular weight of 616.84 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-4-phenylbutan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-4-phenylbutan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate
PubChem CID131714439
Molecular FormulaC34H56N4O6
Molecular Weight616.84 g/mol
Exact Mass616.42
IUPAC Nametert-butyl N-methyl-N-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-4-phenylbutan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@@H](C(=O)N[C@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)Cc1ccccc1)C(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C34H56N4O6/c1-21(2)18-26(30(40)35-24(7)28(39)20-25-16-14-13-15-17-25)37(11)32(42)29(23(5)6)36-31(41)27(19-22(3)4)38(12)33(43)44-34(8,9)10/h13-17,21-24,26-27,29H,18-20H2,1-12H3,(H,35,40)(H,36,41)/t24-,26-,27-,29-/m0/s1
InChIKeyLEHQTKSFUUAEAH-CXXWFMJBSA-N
XLogP4.60
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.84
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-methyl-N-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-4-phenylbutan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-methyl-3-[[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-4-phenylbutanoate
CID 123504507
tert-butyl 2-[methyl-[(2R)-4-methyl-2-[methyl-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]acetate
CID 11283523
benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]propanoate
CID 14581813
(2S)-N,4-dimethyl-2-(methylamino)-N-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-[methyl-[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
CID 122201562
benzyl (2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoate;methanol;(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoic acid
CID 159301489
methyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[methyl-[(2S)-2-[methyl-[(2R,3S)-3-methyl-2-[[(2R)-2-[[(2R)-2-[methyl-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoate
CID 24752109
prop-2-enyl 2-[methyl-[(2S,3R)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-phenylmethoxybutanoyl]amino]acetate
CID 175924384
benzyl (2R)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate
CID 46176401
tert-butyl (2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 175800813
tert-butyl N-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamate
CID 141416319
tert-butyl N-methyl-N-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylbutan-2-yl]carbamate
CID 140601736
tert-butyl N-[1-[benzyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 86921437

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-4-phenylbutan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-4-phenylbutan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate (CID 131714439) is tert-butyl N-methyl-N-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-4-phenylbutan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-4-phenylbutan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-4-phenylbutan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate is CC(C)C[C@@H](C(=O)N[C@H](C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)Cc1ccccc1)C(C)C)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-4-phenylbutan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The InChIKey is LEHQTKSFUUAEAH-CXXWFMJBSA-N. The full InChI is InChI=1S/C34H56N4O6/c1-21(2)18-26(30(40)35-24(7)28(39)20-25-16-14-13-15-17-25)37(11)32(42)29(23(5)6)36-31(41)27(19-22(3)4)38(12)33(43)44-34(8,9)10/h13-17,21-24,26-27,29H,18-20H2,1-12H3,(H,35,40)(H,36,41)/t24-,26-,27-,29-/m0/s1.
What are the key properties of tert-butyl N-methyl-N-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-4-phenylbutan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
tert-butyl N-methyl-N-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-4-phenylbutan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 616.84 g/mol, XLogP of 4.60, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-4-phenylbutan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 131714439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).