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

C35H52N4O6 — CID 44523269

IUPACtert-butyl N-[(2S)-1-[4-[[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]carbamate
SMILESCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(Cc2ccc(NC(=O)[C@H](CCCC)NC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C35H52N4O6/c1-9-11-13-28(38-32(42)44-34(3,4)5)30(40)36-26-19-15-24(16-20-26)23-25-17-21-27(22-18-25)37-31(41)29(14-12-10-2)39-33(43)45-35(6,7)8/h15-22,28-29H,9-14,23H2,1-8H3,(H,36,40)(H,37,41)(H,38,42)(H,39,43)/t28-,29-/m0/s1
InChIKeyWMVRAGOQQCBEDK-VMPREFPWSA-N
MW624.82 g/mol
LogP7.32
Rot. Bonds14

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

tert-butyl N-[(2S)-1-[4-[[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]carbamate (PubChem CID 44523269) has the molecular formula C35H52N4O6 and a molecular weight of 624.82 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-[[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[4-[[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]carbamate
PubChem CID44523269
Molecular FormulaC35H52N4O6
Molecular Weight624.82 g/mol
Exact Mass624.39
IUPAC Nametert-butyl N-[(2S)-1-[4-[[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]carbamate
SMILESCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(Cc2ccc(NC(=O)[C@H](CCCC)NC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C35H52N4O6/c1-9-11-13-28(38-32(42)44-34(3,4)5)30(40)36-26-19-15-24(16-20-26)23-25-17-21-27(22-18-25)37-31(41)29(14-12-10-2)39-33(43)45-35(6,7)8/h15-22,28-29H,9-14,23H2,1-8H3,(H,36,40)(H,37,41)(H,38,42)(H,39,43)/t28-,29-/m0/s1
InChIKeyWMVRAGOQQCBEDK-VMPREFPWSA-N
XLogP7.32
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.82
LogP ≤ 57.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S)-1-[4-[[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]carbamate 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 tert-butyl N-[(2S)-1-[4-[[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[4-[[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]carbamate (CID 44523269) is tert-butyl N-[(2S)-1-[4-[[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[4-[[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[4-[[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]carbamate is CCCC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(Cc2ccc(NC(=O)[C@H](CCCC)NC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[4-[[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]carbamate?
The InChIKey is WMVRAGOQQCBEDK-VMPREFPWSA-N. The full InChI is InChI=1S/C35H52N4O6/c1-9-11-13-28(38-32(42)44-34(3,4)5)30(40)36-26-19-15-24(16-20-26)23-25-17-21-27(22-18-25)37-31(41)29(14-12-10-2)39-33(43)45-35(6,7)8/h15-22,28-29H,9-14,23H2,1-8H3,(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)-1-[4-[[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[4-[[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]carbamate has a molecular weight of 624.82 g/mol, XLogP of 7.32, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[4-[[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]phenyl]methyl]anilino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 44523269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).