butyl 2-[[6-amino-2-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoyl]amino]acetate

C28H53N5O8 — CID 167423911

IUPACbutyl 2-[[6-amino-2-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoyl]amino]acetate
SMILESCCCCOC(=O)CNC(=O)C(CCCCN)NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H53N5O8/c1-8-9-18-39-22(34)19-31-23(35)20(14-10-12-16-29)32-24(36)21(33-26(38)41-28(5,6)7)15-11-13-17-30-25(37)40-27(2,3)4/h20-21H,8-19,29H2,1-7H3,(H,30,37)(H,31,35)(H,32,36)(H,33,38)
InChIKeyXKCJGXJMEBDBLD-UHFFFAOYSA-N
MW587.76 g/mol
LogP2.65
Rot. Bonds18

About butyl 2-[[6-amino-2-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoyl]amino]acetate

butyl 2-[[6-amino-2-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoyl]amino]acetate (PubChem CID 167423911) has the molecular formula C28H53N5O8 and a molecular weight of 587.76 g/mol. Its IUPAC name is butyl 2-[[6-amino-2-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoyl]amino]acetate.

Molecular Properties

Compound Namebutyl 2-[[6-amino-2-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoyl]amino]acetate
PubChem CID167423911
Molecular FormulaC28H53N5O8
Molecular Weight587.76 g/mol
Exact Mass587.39
IUPAC Namebutyl 2-[[6-amino-2-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoyl]amino]acetate
SMILESCCCCOC(=O)CNC(=O)C(CCCCN)NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H53N5O8/c1-8-9-18-39-22(34)19-31-23(35)20(14-10-12-16-29)32-24(36)21(33-26(38)41-28(5,6)7)15-11-13-17-30-25(37)40-27(2,3)4/h20-21H,8-19,29H2,1-7H3,(H,30,37)(H,31,35)(H,32,36)(H,33,38)
InChIKeyXKCJGXJMEBDBLD-UHFFFAOYSA-N
XLogP2.65
TPSA187.18 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.76
LogP ≤ 52.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 2-[[6-amino-2-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoyl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoate
CID 101379021
methyl 2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate
CID 54307119
tert-butyl N-[(2S)-1-[[(2S)-1-[12-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]dodecylamino]-6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 101370072
tert-butyl N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxoheptan-2-yl]amino]-1-oxohexan-2-yl]carbamate
CID 59033722
tert-butyl N-[1-[6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 123364045
2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pentanoic acid
CID 88772976
dibutyl 2-[[2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-butoxy-5-oxopentanoyl]amino]pentanedioate
CID 167423905
hexadecyl N-[(2S)-6-amino-1-(octylamino)-1-oxohexan-2-yl]carbamate
CID 135363859
(2S)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 86666530
12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]dodecanoic acid
CID 18512804
tert-butyl N-[(2S)-6-amino-1-[2-[di(tetradecyl)amino]ethylamino]-1-oxohexan-2-yl]carbamate
CID 123484392
tert-butyl N-[6-amino-1-[[4-(2-aminohexanoylamino)-1-[(1-amino-1-oxohexan-2-yl)amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]carbamate
CID 166963922

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[6-amino-2-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoyl]amino]acetate?
The IUPAC name of butyl 2-[[6-amino-2-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoyl]amino]acetate (CID 167423911) is butyl 2-[[6-amino-2-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoyl]amino]acetate.
What is the SMILES notation for butyl 2-[[6-amino-2-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoyl]amino]acetate?
The canonical SMILES for butyl 2-[[6-amino-2-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoyl]amino]acetate is CCCCOC(=O)CNC(=O)C(CCCCN)NC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of butyl 2-[[6-amino-2-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoyl]amino]acetate?
The InChIKey is XKCJGXJMEBDBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H53N5O8/c1-8-9-18-39-22(34)19-31-23(35)20(14-10-12-16-29)32-24(36)21(33-26(38)41-28(5,6)7)15-11-13-17-30-25(37)40-27(2,3)4/h20-21H,8-19,29H2,1-7H3,(H,30,37)(H,31,35)(H,32,36)(H,33,38).
What are the key properties of butyl 2-[[6-amino-2-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoyl]amino]acetate?
butyl 2-[[6-amino-2-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoyl]amino]acetate has a molecular weight of 587.76 g/mol, XLogP of 2.65, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[6-amino-2-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoyl]amino]acetate is sourced from PubChem (CID 167423911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).