tert-butyl N-[3-methyl-1-oxo-1-[(2-oxo-1-phenylmethoxyheptan-3-yl)amino]pentan-2-yl]carbamate

C25H40N2O5 — CID 70001737

IUPACtert-butyl N-[3-methyl-1-oxo-1-[(2-oxo-1-phenylmethoxyheptan-3-yl)amino]pentan-2-yl]carbamate
SMILESCCCCC(NC(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(=O)COCc1ccccc1
InChIInChI=1S/C25H40N2O5/c1-7-9-15-20(21(28)17-31-16-19-13-11-10-12-14-19)26-23(29)22(18(3)8-2)27-24(30)32-25(4,5)6/h10-14,18,20,22H,7-9,15-17H2,1-6H3,(H,26,29)(H,27,30)
InChIKeyCGXJGOCXLNZYSJ-UHFFFAOYSA-N
MW448.60 g/mol
LogP4.39
Rot. Bonds13

About tert-butyl N-[3-methyl-1-oxo-1-[(2-oxo-1-phenylmethoxyheptan-3-yl)amino]pentan-2-yl]carbamate

tert-butyl N-[3-methyl-1-oxo-1-[(2-oxo-1-phenylmethoxyheptan-3-yl)amino]pentan-2-yl]carbamate (PubChem CID 70001737) has the molecular formula C25H40N2O5 and a molecular weight of 448.60 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-1-oxo-1-[(2-oxo-1-phenylmethoxyheptan-3-yl)amino]pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-methyl-1-oxo-1-[(2-oxo-1-phenylmethoxyheptan-3-yl)amino]pentan-2-yl]carbamate
PubChem CID70001737
Molecular FormulaC25H40N2O5
Molecular Weight448.60 g/mol
Exact Mass448.29
IUPAC Nametert-butyl N-[3-methyl-1-oxo-1-[(2-oxo-1-phenylmethoxyheptan-3-yl)amino]pentan-2-yl]carbamate
SMILESCCCCC(NC(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(=O)COCc1ccccc1
InChIInChI=1S/C25H40N2O5/c1-7-9-15-20(21(28)17-31-16-19-13-11-10-12-14-19)26-23(29)22(18(3)8-2)27-24(30)32-25(4,5)6/h10-14,18,20,22H,7-9,15-17H2,1-6H3,(H,26,29)(H,27,30)
InChIKeyCGXJGOCXLNZYSJ-UHFFFAOYSA-N
XLogP4.39
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[3-methyl-1-oxo-1-[(2-oxo-1-phenylmethoxyheptan-3-yl)amino]pentan-2-yl]carbamate with MolForge

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Related Compounds

methyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylmethoxypropanoate
CID 131739575
2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 14256958
benzyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]pentanoate
CID 129440598
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 14420168
tert-butyl N-[(2R)-1-phenylmethoxyhexan-2-yl]carbamate
CID 130835886
tert-butyl N-[1-(furan-2-ylmethoxy)-2-oxoheptan-3-yl]carbamate
CID 19933146
benzyl (4R)-5-amino-4-[[(2R)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-5-oxopentanoate
CID 98607552
(2R,3R,4R,5R)-2-ethyl-3-hydroxy-5-[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]-3-phenylmethoxypropanoyl]oxy-4-methyloctadecanoic acid
CID 11714839
(2R)-2-[[(2S,3R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoic acid
CID 11420362
(2S)-2-[methyl-[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-phenylmethoxypentanoic acid
CID 10765973
tert-butyl N-[(2R)-1-[[(2S,3S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 129441312
methyl (2S)-2-[[(2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 92840647

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-1-oxo-1-[(2-oxo-1-phenylmethoxyheptan-3-yl)amino]pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-methyl-1-oxo-1-[(2-oxo-1-phenylmethoxyheptan-3-yl)amino]pentan-2-yl]carbamate (CID 70001737) is tert-butyl N-[3-methyl-1-oxo-1-[(2-oxo-1-phenylmethoxyheptan-3-yl)amino]pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-methyl-1-oxo-1-[(2-oxo-1-phenylmethoxyheptan-3-yl)amino]pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-methyl-1-oxo-1-[(2-oxo-1-phenylmethoxyheptan-3-yl)amino]pentan-2-yl]carbamate is CCCCC(NC(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(=O)COCc1ccccc1.
What is the InChIKey of tert-butyl N-[3-methyl-1-oxo-1-[(2-oxo-1-phenylmethoxyheptan-3-yl)amino]pentan-2-yl]carbamate?
The InChIKey is CGXJGOCXLNZYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O5/c1-7-9-15-20(21(28)17-31-16-19-13-11-10-12-14-19)26-23(29)22(18(3)8-2)27-24(30)32-25(4,5)6/h10-14,18,20,22H,7-9,15-17H2,1-6H3,(H,26,29)(H,27,30).
What are the key properties of tert-butyl N-[3-methyl-1-oxo-1-[(2-oxo-1-phenylmethoxyheptan-3-yl)amino]pentan-2-yl]carbamate?
tert-butyl N-[3-methyl-1-oxo-1-[(2-oxo-1-phenylmethoxyheptan-3-yl)amino]pentan-2-yl]carbamate has a molecular weight of 448.60 g/mol, XLogP of 4.39, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-methyl-1-oxo-1-[(2-oxo-1-phenylmethoxyheptan-3-yl)amino]pentan-2-yl]carbamate is sourced from PubChem (CID 70001737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).