tert-butyl N-[6-[[(2S)-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamate

C21H39N5O6 — CID 88635058

IUPACtert-butyl N-[6-[[(2S)-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamate
SMILESCC(C)C[C@H](NC(=O)CCCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIInChI=1S/C21H39N5O6/c1-13(2)11-15(19(30)26-14(18(23)29)12-16(22)27)25-17(28)9-7-6-8-10-24-20(31)32-21(3,4)5/h13-15H,6-12H2,1-5H3,(H2,22,27)(H2,23,29)(H,24,31)(H,25,28)(H,26,30)/t14-,15-/m0/s1
InChIKeyWKQQYYWZWCHVSS-GJZGRUSLSA-N
MW457.57 g/mol
LogP0.45
Rot. Bonds14

About tert-butyl N-[6-[[(2S)-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamate

tert-butyl N-[6-[[(2S)-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamate (PubChem CID 88635058) has the molecular formula C21H39N5O6 and a molecular weight of 457.57 g/mol. Its IUPAC name is tert-butyl N-[6-[[(2S)-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[[(2S)-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamate
PubChem CID88635058
Molecular FormulaC21H39N5O6
Molecular Weight457.57 g/mol
Exact Mass457.29
IUPAC Nametert-butyl N-[6-[[(2S)-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamate
SMILESCC(C)C[C@H](NC(=O)CCCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIInChI=1S/C21H39N5O6/c1-13(2)11-15(19(30)26-14(18(23)29)12-16(22)27)25-17(28)9-7-6-8-10-24-20(31)32-21(3,4)5/h13-15H,6-12H2,1-5H3,(H2,22,27)(H2,23,29)(H,24,31)(H,25,28)(H,26,30)/t14-,15-/m0/s1
InChIKeyWKQQYYWZWCHVSS-GJZGRUSLSA-N
XLogP0.45
TPSA182.71 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 50.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[6-[[(2S)-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamate with MolForge

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Related Compounds

methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 11764995
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10416675
tert-butyl N-[6-[[(2S)-6-amino-1-[(6-amino-6-oxohexyl)amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate
CID 44626867
tert-butyl N-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 135363955
(2S)-4-methyl-2-[6-(propanoylamino)hexanoylamino]pentanamide
CID 167209881
methyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octanoylamino)hexanoyl]amino]hexanoate
CID 101257021
tert-butyl N-[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]carbamate
CID 7034344
tert-butyl N-[3-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-3-oxopropyl]carbamate
CID 15003920
(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 163366810
tert-butyl N-[6-amino-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]carbamate
CID 146945145
benzyl N-[(4S)-5-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentyl]carbamate
CID 40592853
(methylideneamino) (2S)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]butanoate
CID 59903305

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[(2S)-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamate?
The IUPAC name of tert-butyl N-[6-[[(2S)-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamate (CID 88635058) is tert-butyl N-[6-[[(2S)-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[[(2S)-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[[(2S)-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamate is CC(C)C[C@H](NC(=O)CCCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(N)=O)C(N)=O.
What is the InChIKey of tert-butyl N-[6-[[(2S)-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamate?
The InChIKey is WKQQYYWZWCHVSS-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H39N5O6/c1-13(2)11-15(19(30)26-14(18(23)29)12-16(22)27)25-17(28)9-7-6-8-10-24-20(31)32-21(3,4)5/h13-15H,6-12H2,1-5H3,(H2,22,27)(H2,23,29)(H,24,31)(H,25,28)(H,26,30)/t14-,15-/m0/s1.
What are the key properties of tert-butyl N-[6-[[(2S)-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamate?
tert-butyl N-[6-[[(2S)-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamate has a molecular weight of 457.57 g/mol, XLogP of 0.45, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[[(2S)-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 88635058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).