tert-butyl N-[(2S)-4-methyl-1-[4-[[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl]anilino]-1-oxopentan-2-yl]carbamate

C35H52N4O6 — CID 44523264

IUPACtert-butyl N-[(2S)-4-methyl-1-[4-[[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl]anilino]-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(Cc2ccc(NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C35H52N4O6/c1-22(2)19-28(38-32(42)44-34(5,6)7)30(40)36-26-15-11-24(12-16-26)21-25-13-17-27(18-14-25)37-31(41)29(20-23(3)4)39-33(43)45-35(8,9)10/h11-18,22-23,28-29H,19-21H2,1-10H3,(H,36,40)(H,37,41)(H,38,42)(H,39,43)/t28-,29-/m0/s1
InChIKeyVCYDBFUPPKGXQE-VMPREFPWSA-N
MW624.82 g/mol
LogP7.03
Rot. Bonds12

About tert-butyl N-[(2S)-4-methyl-1-[4-[[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl]anilino]-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-4-methyl-1-[4-[[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl]anilino]-1-oxopentan-2-yl]carbamate (PubChem CID 44523264) has the molecular formula C35H52N4O6 and a molecular weight of 624.82 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-methyl-1-[4-[[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl]anilino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-methyl-1-[4-[[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl]anilino]-1-oxopentan-2-yl]carbamate
PubChem CID44523264
Molecular FormulaC35H52N4O6
Molecular Weight624.82 g/mol
Exact Mass624.39
IUPAC Nametert-butyl N-[(2S)-4-methyl-1-[4-[[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl]anilino]-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(Cc2ccc(NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C35H52N4O6/c1-22(2)19-28(38-32(42)44-34(5,6)7)30(40)36-26-15-11-24(12-16-26)21-25-13-17-27(18-14-25)37-31(41)29(20-23(3)4)39-33(43)45-35(8,9)10/h11-18,22-23,28-29H,19-21H2,1-10H3,(H,36,40)(H,37,41)(H,38,42)(H,39,43)/t28-,29-/m0/s1
InChIKeyVCYDBFUPPKGXQE-VMPREFPWSA-N
XLogP7.03
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.82
LogP ≤ 57.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S)-4-methyl-1-[4-[[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl]anilino]-1-oxopentan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-methyl-1-[4-[[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl]anilino]-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-methyl-1-[4-[[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl]anilino]-1-oxopentan-2-yl]carbamate (CID 44523264) is tert-butyl N-[(2S)-4-methyl-1-[4-[[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl]anilino]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-methyl-1-[4-[[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl]anilino]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-methyl-1-[4-[[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl]anilino]-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(Cc2ccc(NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl N-[(2S)-4-methyl-1-[4-[[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl]anilino]-1-oxopentan-2-yl]carbamate?
The InChIKey is VCYDBFUPPKGXQE-VMPREFPWSA-N. The full InChI is InChI=1S/C35H52N4O6/c1-22(2)19-28(38-32(42)44-34(5,6)7)30(40)36-26-15-11-24(12-16-26)21-25-13-17-27(18-14-25)37-31(41)29(20-23(3)4)39-33(43)45-35(8,9)10/h11-18,22-23,28-29H,19-21H2,1-10H3,(H,36,40)(H,37,41)(H,38,42)(H,39,43)/t28-,29-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-methyl-1-[4-[[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl]anilino]-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-4-methyl-1-[4-[[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl]anilino]-1-oxopentan-2-yl]carbamate has a molecular weight of 624.82 g/mol, XLogP of 7.03, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-methyl-1-[4-[[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl]anilino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 44523264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).