tert-butyl N-[(2S)-1-[[1-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]naphthalen-1-yl]naphthalen-2-yl]amino]-1-oxopropan-2-yl]carbamate

C36H42N4O6 — CID 11592592

About tert-butyl N-[(2S)-1-[[1-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]naphthalen-1-yl]naphthalen-2-yl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[1-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]naphthalen-1-yl]naphthalen-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 11592592) has the molecular formula C36H42N4O6 and a molecular weight of 626.75 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[1-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]naphthalen-1-yl]naphthalen-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[1-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]naphthalen-1-yl]naphthalen-2-yl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 11592592
• Molecular Formula: C36H42N4O6
• Molecular Weight: 626.75 g/mol
• Exact Mass: 626.31
• IUPAC Name: tert-butyl N-[(2S)-1-[[1-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]naphthalen-1-yl]naphthalen-2-yl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc2ccccc2c1-c1c(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)ccc2ccccc12
• InChI: InChI=1S/C36H42N4O6/c1-21(37-33(43)45-35(3,4)5)31(41)39-27-19-17-23-13-9-11-15-25(23)29(27)30-26-16-12-10-14-24(26)18-20-28(30)40-32(42)22(2)38-34(44)46-36(6,7)8/h9-22H,1-8H3,(H,37,43)(H,38,44)(H,39,41)(H,40,42)/t21-,22-/m0/s1
• InChIKey: UBAZOSVBRLULSV-VXKWHMMOSA-N
• XLogP: 7.36
• TPSA: 134.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.75
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[1-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]naphthalen-1-yl]naphthalen-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[1-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]naphthalen-1-yl]naphthalen-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 11592592) is tert-butyl N-[(2S)-1-[[1-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]naphthalen-1-yl]naphthalen-2-yl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[1-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]naphthalen-1-yl]naphthalen-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[1-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]naphthalen-1-yl]naphthalen-2-yl]amino]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc2ccccc2c1-c1c(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)ccc2ccccc12.

What is the InChIKey of tert-butyl N-[(2S)-1-[[1-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]naphthalen-1-yl]naphthalen-2-yl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is UBAZOSVBRLULSV-VXKWHMMOSA-N. The full InChI is InChI=1S/C36H42N4O6/c1-21(37-33(43)45-35(3,4)5)31(41)39-27-19-17-23-13-9-11-15-25(23)29(27)30-26-16-12-10-14-24(26)18-20-28(30)40-32(42)22(2)38-34(44)46-36(6,7)8/h9-22H,1-8H3,(H,37,43)(H,38,44)(H,39,41)(H,40,42)/t21-,22-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[1-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]naphthalen-1-yl]naphthalen-2-yl]amino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[1-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]naphthalen-1-yl]naphthalen-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 626.75 g/mol, XLogP of 7.36, 7 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-[[1-[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]naphthalen-1-yl]naphthalen-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 11592592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).