tert-butyl N-[(2S)-1-[[(2S)-5-amino-1-[(1-cyano-4-methylpentan-3-yl)amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C22H39N5O5 — CID 102590955

IUPACtert-butyl N-[(2S)-1-[[(2S)-5-amino-1-[(1-cyano-4-methylpentan-3-yl)amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(CCC#N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C22H39N5O5/c1-13(2)15(9-8-12-23)25-19(29)16(10-11-17(24)28)26-20(30)18(14(3)4)27-21(31)32-22(5,6)7/h13-16,18H,8-11H2,1-7H3,(H2,24,28)(H,25,29)(H,26,30)(H,27,31)/t15?,16-,18-/m0/s1
InChIKeyMGDNXRNGUCRCHP-YLGOGADGSA-N
MW453.58 g/mol
LogP1.73
Rot. Bonds12

About tert-butyl N-[(2S)-1-[[(2S)-5-amino-1-[(1-cyano-4-methylpentan-3-yl)amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-5-amino-1-[(1-cyano-4-methylpentan-3-yl)amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 102590955) has the molecular formula C22H39N5O5 and a molecular weight of 453.58 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-5-amino-1-[(1-cyano-4-methylpentan-3-yl)amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S)-5-amino-1-[(1-cyano-4-methylpentan-3-yl)amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID102590955
Molecular FormulaC22H39N5O5
Molecular Weight453.58 g/mol
Exact Mass453.30
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-5-amino-1-[(1-cyano-4-methylpentan-3-yl)amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(CCC#N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C22H39N5O5/c1-13(2)15(9-8-12-23)25-19(29)16(10-11-17(24)28)26-20(30)18(14(3)4)27-21(31)32-22(5,6)7/h13-16,18H,8-11H2,1-7H3,(H2,24,28)(H,25,29)(H,26,30)(H,27,31)/t15?,16-,18-/m0/s1
InChIKeyMGDNXRNGUCRCHP-YLGOGADGSA-N
XLogP1.73
TPSA163.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S)-1-[[(2S)-5-amino-1-[(1-cyano-4-methylpentan-3-yl)amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-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

Related Compounds

methyl (2S)-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 12012069
methyl (4R)-5-amino-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxopentanoate
CID 13190103
(2R)-5-amino-2-[[(2R,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoate
CID 7077326
tert-butyl N-[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 11049014
methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]butanoyl]amino]butanoate
CID 132540772
methyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate
CID 5191446
methyl (2R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 15719230
5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanethioic S-acid
CID 175192087
tert-butyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7410696
phenacyl (2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-3-methylbutanoate
CID 10253840
tert-butyl N-[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 74082031
tert-butyl N-[(4S)-1-amino-6,6-dimethyl-1,5-dioxoheptan-4-yl]carbamate
CID 140914884

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-5-amino-1-[(1-cyano-4-methylpentan-3-yl)amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-5-amino-1-[(1-cyano-4-methylpentan-3-yl)amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 102590955) is tert-butyl N-[(2S)-1-[[(2S)-5-amino-1-[(1-cyano-4-methylpentan-3-yl)amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-5-amino-1-[(1-cyano-4-methylpentan-3-yl)amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-5-amino-1-[(1-cyano-4-methylpentan-3-yl)amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)C(CCC#N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-5-amino-1-[(1-cyano-4-methylpentan-3-yl)amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is MGDNXRNGUCRCHP-YLGOGADGSA-N. The full InChI is InChI=1S/C22H39N5O5/c1-13(2)15(9-8-12-23)25-19(29)16(10-11-17(24)28)26-20(30)18(14(3)4)27-21(31)32-22(5,6)7/h13-16,18H,8-11H2,1-7H3,(H2,24,28)(H,25,29)(H,26,30)(H,27,31)/t15?,16-,18-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-5-amino-1-[(1-cyano-4-methylpentan-3-yl)amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2S)-5-amino-1-[(1-cyano-4-methylpentan-3-yl)amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 453.58 g/mol, XLogP of 1.73, 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)-1-[[(2S)-5-amino-1-[(1-cyano-4-methylpentan-3-yl)amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 102590955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).