tert-butyl N-[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-6-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate

C25H46N6O10 — CID 170029738

IUPACtert-butyl N-[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-6-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
SMILESCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CNC(=O)CNC(=O)OC(C)(C)C)C(=O)NCC(N)=O
InChIInChI=1S/C25H46N6O10/c1-25(2,3)41-24(37)30-16-21(34)28-17-22(35)31-18(23(36)29-15-19(26)32)7-5-6-9-27-20(33)8-10-39-13-14-40-12-11-38-4/h18H,5-17H2,1-4H3,(H2,26,32)(H,27,33)(H,28,34)(H,29,36)(H,30,37)(H,31,35)/t18-/m0/s1
InChIKeyFLNFNEAIIRJHQA-SFHVURJKSA-N
MW590.68 g/mol
LogP-1.93
Rot. Bonds22

About tert-butyl N-[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-6-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-6-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate (PubChem CID 170029738) has the molecular formula C25H46N6O10 and a molecular weight of 590.68 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-6-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-6-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
PubChem CID170029738
Molecular FormulaC25H46N6O10
Molecular Weight590.68 g/mol
Exact Mass590.33
IUPAC Nametert-butyl N-[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-6-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
SMILESCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CNC(=O)CNC(=O)OC(C)(C)C)C(=O)NCC(N)=O
InChIInChI=1S/C25H46N6O10/c1-25(2,3)41-24(37)30-16-21(34)28-17-22(35)31-18(23(36)29-15-19(26)32)7-5-6-9-27-20(33)8-10-39-13-14-40-12-11-38-4/h18H,5-17H2,1-4H3,(H2,26,32)(H,27,33)(H,28,34)(H,29,36)(H,30,37)(H,31,35)/t18-/m0/s1
InChIKeyFLNFNEAIIRJHQA-SFHVURJKSA-N
XLogP-1.93
TPSA225.51 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.68
LogP ≤ 5-1.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-6-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate with MolForge

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Related Compounds

(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 155286724
tert-butyl N-[(5S)-6-(2-methoxyethylamino)-5-[3-[2-[[2-[2-methyl-4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]ethoxy]propanoylamino]-6-oxohexyl]carbamate
CID 146523246
tert-butyl N-[2-[2-(3-methoxypropanoylamino)ethylamino]-2-oxoethyl]carbamate
CID 108537162
methyl (E)-4-[[4-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-1-[[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-oxobutyl]amino]-1-oxohexan-2-yl]amino]-4-oxobutyl]amino]-4-oxobut-2-enoate
CID 175893267
tert-butyl N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]carbamate
CID 14236095
(2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-2-[4-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]butanoylamino]-N-[2-oxo-2-[2-[2-[2-[2-(3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]ethyl]hexanamide
CID 175632355
(2S)-2-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoic acid
CID 122701703
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-[2-[[2-[[(2S)-1-[[2-[(6-amino-6-oxohexyl)amino]-2-oxoethyl]amino]-3-cyclohexa-2,4-dien-1-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 138527740
6-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]-N-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethyl]-2-[3-(2-ethoxyethoxy)propanoylamino]hexanamide;2-methoxyethanamine;propanamide;2,2,2-trifluoroacetic acid
CID 171621224
18-[[(2S)-6-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]amino]-18-oxooctadecanoic acid
CID 135285168
tert-butyl (2R)-2-[[2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylprop-2-enoylamino)hexanoyl]amino]acetyl]amino]-6-(2-methylprop-2-enoylamino)hexanoate
CID 164668957

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-6-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-6-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate (CID 170029738) is tert-butyl N-[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-6-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-6-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-6-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate is COCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CNC(=O)CNC(=O)OC(C)(C)C)C(=O)NCC(N)=O.
What is the InChIKey of tert-butyl N-[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-6-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate?
The InChIKey is FLNFNEAIIRJHQA-SFHVURJKSA-N. The full InChI is InChI=1S/C25H46N6O10/c1-25(2,3)41-24(37)30-16-21(34)28-17-22(35)31-18(23(36)29-15-19(26)32)7-5-6-9-27-20(33)8-10-39-13-14-40-12-11-38-4/h18H,5-17H2,1-4H3,(H2,26,32)(H,27,33)(H,28,34)(H,29,36)(H,30,37)(H,31,35)/t18-/m0/s1.
What are the key properties of tert-butyl N-[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-6-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-6-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate has a molecular weight of 590.68 g/mol, XLogP of -1.93, 22 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-6-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 170029738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).