2-[2,5-bis(2,6-diaminohexanoylamino)pentanoylamino]ethyl 4-[5-[[4-[2-[2,5-bis(2,6-diaminohexanoylamino)pentanoylamino]ethoxy]-4-oxobutanoyl]amino]hexylamino]-4-oxobutanoate

C52H102N16O12 — CID 88559385

IUPAC2-[2,5-bis(2,6-diaminohexanoylamino)pentanoylamino]ethyl 4-[5-[[4-[2-[2,5-bis(2,6-diaminohexanoylamino)pentanoylamino]ethoxy]-4-oxobutanoyl]amino]hexylamino]-4-oxobutanoate
SMILESCC(CCCCNC(=O)CCC(=O)OCCNC(=O)C(CCCNC(=O)C(N)CCCCN)NC(=O)C(N)CCCCN)NC(=O)CCC(=O)OCCNC(=O)C(CCCNC(=O)C(N)CCCCN)NC(=O)C(N)CCCCN
InChIInChI=1S/C52H102N16O12/c1-36(66-44(70)22-24-46(72)80-35-33-65-52(78)42(68-50(76)40(60)18-5-10-28-56)20-13-31-63-48(74)38(58)16-3-8-26-54)14-6-11-29-61-43(69)21-23-45(71)79-34-32-64-51(77)41(67-49(75)39(59)17-4-9-27-55)19-12-30-62-47(73)37(57)15-2-7-25-53/h36-42H,2-35,53-60H2,1H3,(H,61,69)(H,62,73)(H,63,74)(H,64,77)(H,65,78)(H,66,70)(H,67,75)(H,68,76)
InChIKeyLLGLXUAPICHLGU-UHFFFAOYSA-N
MW1143.49 g/mol
LogP-3.76
Rot. Bonds50

About 2-[2,5-bis(2,6-diaminohexanoylamino)pentanoylamino]ethyl 4-[5-[[4-[2-[2,5-bis(2,6-diaminohexanoylamino)pentanoylamino]ethoxy]-4-oxobutanoyl]amino]hexylamino]-4-oxobutanoate

2-[2,5-bis(2,6-diaminohexanoylamino)pentanoylamino]ethyl 4-[5-[[4-[2-[2,5-bis(2,6-diaminohexanoylamino)pentanoylamino]ethoxy]-4-oxobutanoyl]amino]hexylamino]-4-oxobutanoate (PubChem CID 88559385) has the molecular formula C52H102N16O12 and a molecular weight of 1143.49 g/mol. Its IUPAC name is 2-[2,5-bis(2,6-diaminohexanoylamino)pentanoylamino]ethyl 4-[5-[[4-[2-[2,5-bis(2,6-diaminohexanoylamino)pentanoylamino]ethoxy]-4-oxobutanoyl]amino]hexylamino]-4-oxobutanoate.

Molecular Properties

Compound Name2-[2,5-bis(2,6-diaminohexanoylamino)pentanoylamino]ethyl 4-[5-[[4-[2-[2,5-bis(2,6-diaminohexanoylamino)pentanoylamino]ethoxy]-4-oxobutanoyl]amino]hexylamino]-4-oxobutanoate
PubChem CID88559385
Molecular FormulaC52H102N16O12
Molecular Weight1143.49 g/mol
Exact Mass1142.79
IUPAC Name2-[2,5-bis(2,6-diaminohexanoylamino)pentanoylamino]ethyl 4-[5-[[4-[2-[2,5-bis(2,6-diaminohexanoylamino)pentanoylamino]ethoxy]-4-oxobutanoyl]amino]hexylamino]-4-oxobutanoate
SMILESCC(CCCCNC(=O)CCC(=O)OCCNC(=O)C(CCCNC(=O)C(N)CCCCN)NC(=O)C(N)CCCCN)NC(=O)CCC(=O)OCCNC(=O)C(CCCNC(=O)C(N)CCCCN)NC(=O)C(N)CCCCN
InChIInChI=1S/C52H102N16O12/c1-36(66-44(70)22-24-46(72)80-35-33-65-52(78)42(68-50(76)40(60)18-5-10-28-56)20-13-31-63-48(74)38(58)16-3-8-26-54)14-6-11-29-61-43(69)21-23-45(71)79-34-32-64-51(77)41(67-49(75)39(59)17-4-9-27-55)19-12-30-62-47(73)37(57)15-2-7-25-53/h36-42H,2-35,53-60H2,1H3,(H,61,69)(H,62,73)(H,63,74)(H,64,77)(H,65,78)(H,66,70)(H,67,75)(H,68,76)
InChIKeyLLGLXUAPICHLGU-UHFFFAOYSA-N
XLogP-3.76
TPSA493.56 Ų
H-Bond Donors16
H-Bond Acceptors20
Rotatable Bonds50
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001143.49
LogP ≤ 5-3.76
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 2-[2,5-bis(2,6-diaminohexanoylamino)pentanoylamino]ethyl 4-[5-[[4-[2-[2,5-bis(2,6-diaminohexanoylamino)pentanoylamino]ethoxy]-4-oxobutanoyl]amino]hexylamino]-4-oxobutanoate with MolForge

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Related Compounds

3-[2,6-bis[[4-[2-(2,6-diaminohexanoylamino)ethoxy]-4-oxobutanoyl]amino]hexanoyloxy]propyl (Z)-octadec-9-enoate
CID 167159563
(2S)-2,6-diamino-N-[(5S)-6-[[(5S)-6-[[(5S)-6-[5-[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]pentylamino]-5-[[(2S)-6-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]-6-(2,6-diaminohexanoylamino)hexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide
CID 88869320
N-[5-amino-6-[[4-[[2-amino-6-[(7,7-dimethyl-6-oxooctanoyl)amino]hexanoyl]amino]-5-[[6-[2,6-bis[[6-amino-2-[(7,7-dimethyl-6-oxooctanoyl)amino]hexanoyl]amino]hexanoylamino]-1-[2-(2-ethoxyethoxy)ethylamino]-1-oxohexan-2-yl]amino]-5-oxopentyl]amino]-6-oxohexyl]-7,7-dimethyl-6-oxooctanamide
CID 118368945
2,6-diamino-N-[6-amino-1-[[5-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-6-oxoheptyl]amino]-1-oxohexan-2-yl]hexanamide;2,6-diamino-N-[6-[[5-[2,6-bis(2,6-diaminohexanoylamino)hexanoylamino]-6-oxoheptyl]amino]-5-(2,6-diaminohexanoylamino)-6-oxohexyl]hexanamide;2,6-diamino-N-[5-(2,6-diaminohexanoylamino)-6-oxoheptyl]hexanamide
CID 161482186
3-hydroxypropyl 2-[3-[2,6-bis(2,6-diaminohexanoylamino)hexanoylamino]propanoyloxy]propanoate
CID 87982278
12-[12-(2,6-diaminohexanoylamino)dodecanoylamino]-N-(1,6-diamino-1-oxohexan-2-yl)dodecanamide
CID 25143771
2,6-diamino-N-[6-[[5-[2,6-bis(2,6-diaminohexanoylamino)hexanoylamino]-6-[2-[2-(2-ethyl-2-methylbutoxy)ethoxy]ethylamino]-6-oxohexyl]amino]-5-(2,6-diaminohexanoylamino)-6-oxohexyl]hexanamide
CID 147098057
(2S)-2,6-diamino-N-[2-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]hexanamide
CID 89285381
tetrakis((2S)-2,6-diamino-N-[(5S)-6-[[(5S)-5-[[(2S)-2,6-bis[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-9-(2-ethoxyethoxy)-6-oxononyl]amino]-5-[[(2S)-2,6-diaminohexanoyl]amino]-6-oxohexyl]hexanamide);ethane
CID 159240816
(2S)-2,6-diamino-N-[3-[2-[2-[3-[3-[2-[2-[2-[2-[3-[3-[2-[2-[3-[[(2S)-2,6-diaminohexanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]hexanamide
CID 86675712
(4S)-4-amino-5-[[6-[[(2S)-6-amino-1-[3-[4-[3-[[(2S)-6-amino-2-[6-[[(2S)-2-amino-4-carboxybutanoyl]amino]hexanoylamino]hexanoyl]amino]propoxy]butoxy]propylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid
CID 127026180
2,6-diamino-N-[2-[2-[2-[3-[2-[2-[2-[3-[[6-amino-1-[[3-methyl-1-[[6-methyl-1-(methylamino)-5-oxoheptan-4-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]hexanamide
CID 171658554

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-bis(2,6-diaminohexanoylamino)pentanoylamino]ethyl 4-[5-[[4-[2-[2,5-bis(2,6-diaminohexanoylamino)pentanoylamino]ethoxy]-4-oxobutanoyl]amino]hexylamino]-4-oxobutanoate?
The IUPAC name of 2-[2,5-bis(2,6-diaminohexanoylamino)pentanoylamino]ethyl 4-[5-[[4-[2-[2,5-bis(2,6-diaminohexanoylamino)pentanoylamino]ethoxy]-4-oxobutanoyl]amino]hexylamino]-4-oxobutanoate (CID 88559385) is 2-[2,5-bis(2,6-diaminohexanoylamino)pentanoylamino]ethyl 4-[5-[[4-[2-[2,5-bis(2,6-diaminohexanoylamino)pentanoylamino]ethoxy]-4-oxobutanoyl]amino]hexylamino]-4-oxobutanoate.
What is the SMILES notation for 2-[2,5-bis(2,6-diaminohexanoylamino)pentanoylamino]ethyl 4-[5-[[4-[2-[2,5-bis(2,6-diaminohexanoylamino)pentanoylamino]ethoxy]-4-oxobutanoyl]amino]hexylamino]-4-oxobutanoate?
The canonical SMILES for 2-[2,5-bis(2,6-diaminohexanoylamino)pentanoylamino]ethyl 4-[5-[[4-[2-[2,5-bis(2,6-diaminohexanoylamino)pentanoylamino]ethoxy]-4-oxobutanoyl]amino]hexylamino]-4-oxobutanoate is CC(CCCCNC(=O)CCC(=O)OCCNC(=O)C(CCCNC(=O)C(N)CCCCN)NC(=O)C(N)CCCCN)NC(=O)CCC(=O)OCCNC(=O)C(CCCNC(=O)C(N)CCCCN)NC(=O)C(N)CCCCN.
What is the InChIKey of 2-[2,5-bis(2,6-diaminohexanoylamino)pentanoylamino]ethyl 4-[5-[[4-[2-[2,5-bis(2,6-diaminohexanoylamino)pentanoylamino]ethoxy]-4-oxobutanoyl]amino]hexylamino]-4-oxobutanoate?
The InChIKey is LLGLXUAPICHLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H102N16O12/c1-36(66-44(70)22-24-46(72)80-35-33-65-52(78)42(68-50(76)40(60)18-5-10-28-56)20-13-31-63-48(74)38(58)16-3-8-26-54)14-6-11-29-61-43(69)21-23-45(71)79-34-32-64-51(77)41(67-49(75)39(59)17-4-9-27-55)19-12-30-62-47(73)37(57)15-2-7-25-53/h36-42H,2-35,53-60H2,1H3,(H,61,69)(H,62,73)(H,63,74)(H,64,77)(H,65,78)(H,66,70)(H,67,75)(H,68,76).
What are the key properties of 2-[2,5-bis(2,6-diaminohexanoylamino)pentanoylamino]ethyl 4-[5-[[4-[2-[2,5-bis(2,6-diaminohexanoylamino)pentanoylamino]ethoxy]-4-oxobutanoyl]amino]hexylamino]-4-oxobutanoate?
2-[2,5-bis(2,6-diaminohexanoylamino)pentanoylamino]ethyl 4-[5-[[4-[2-[2,5-bis(2,6-diaminohexanoylamino)pentanoylamino]ethoxy]-4-oxobutanoyl]amino]hexylamino]-4-oxobutanoate has a molecular weight of 1143.49 g/mol, XLogP of -3.76, 50 rotatable bonds, 16 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-bis(2,6-diaminohexanoylamino)pentanoylamino]ethyl 4-[5-[[4-[2-[2,5-bis(2,6-diaminohexanoylamino)pentanoylamino]ethoxy]-4-oxobutanoyl]amino]hexylamino]-4-oxobutanoate is sourced from PubChem (CID 88559385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).