N-[6-[[6-amino-1-[[1-[[6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide;2-[[2-[2-[[2-[[1-[1-[5-amino-2-[[2-[[5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid

C111H200N30O17 — CID 162256953

IUPACN-[6-[[6-amino-1-[[1-[[6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide;2-[[2-[2-[[2-[[1-[1-[5-amino-2-[[2-[[5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(C)NC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CCC(N)=O)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(C)CCCN=C(N)N)C(=O)O.CCCCCCCCCCCCCCCC(=O)NCCCCC(NC(=O)CCCCCCCCCCCCCCC)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC
InChIInChI=1S/C57H113N11O6.C54H87N19O11/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-41-51(69)63-45-35-32-39-48(65-52(70)42-29-27-25-23-21-19-17-15-13-11-9-7-5-2)54(72)67-49(38-31-34-44-59)55(73)68-50(40-36-46-64-57(60)61)56(74)66-47(53(71)62-3)37-30-33-43-58;1-5-29(2)42(51(83)84)71-46(78)36(17-10-24-64-54(60)61)67-44(76)31(4)66-45(77)35(16-9-23-63-53(58)59)68-48(80)39-18-11-25-72(39)50(82)40-19-12-26-73(40)49(81)37(20-21-41(55)74)69-47(79)38(27-32-28-65-34-15-7-6-14-33(32)34)70-43(75)30(3)13-8-22-62-52(56)57/h47-50H,4-46,58-59H2,1-3H3,(H,62,71)(H,63,69)(H,65,70)(H,66,74)(H,67,72)(H,68,73)(H4,60,61,64);6-7,14-15,28-31,35-40,42,65H,5,8-13,16-27H2,1-4H3,(H2,55,74)(H,66,77)(H,67,76)(H,68,80)(H,69,79)(H,70,75)(H,71,78)(H,83,84)(H4,56,57,62)(H4,58,59,63)(H4,60,61,64)
InChIKeyZYSJAYMYDBGDQO-UHFFFAOYSA-N
MW2227.01 g/mol
LogP5.05
Rot. Bonds87

About N-[6-[[6-amino-1-[[1-[[6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide;2-[[2-[2-[[2-[[1-[1-[5-amino-2-[[2-[[5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid

N-[6-[[6-amino-1-[[1-[[6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide;2-[[2-[2-[[2-[[1-[1-[5-amino-2-[[2-[[5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid (PubChem CID 162256953) has the molecular formula C111H200N30O17 and a molecular weight of 2227.01 g/mol. Its IUPAC name is N-[6-[[6-amino-1-[[1-[[6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide;2-[[2-[2-[[2-[[1-[1-[5-amino-2-[[2-[[5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound NameN-[6-[[6-amino-1-[[1-[[6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide;2-[[2-[2-[[2-[[1-[1-[5-amino-2-[[2-[[5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid
PubChem CID162256953
Molecular FormulaC111H200N30O17
Molecular Weight2227.01 g/mol
Exact Mass2225.57
IUPAC NameN-[6-[[6-amino-1-[[1-[[6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide;2-[[2-[2-[[2-[[1-[1-[5-amino-2-[[2-[[5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(C)NC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CCC(N)=O)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(C)CCCN=C(N)N)C(=O)O.CCCCCCCCCCCCCCCC(=O)NCCCCC(NC(=O)CCCCCCCCCCCCCCC)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC
InChIInChI=1S/C57H113N11O6.C54H87N19O11/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-41-51(69)63-45-35-32-39-48(65-52(70)42-29-27-25-23-21-19-17-15-13-11-9-7-5-2)54(72)67-49(38-31-34-44-59)55(73)68-50(40-36-46-64-57(60)61)56(74)66-47(53(71)62-3)37-30-33-43-58;1-5-29(2)42(51(83)84)71-46(78)36(17-10-24-64-54(60)61)67-44(76)31(4)66-45(77)35(16-9-23-63-53(58)59)68-48(80)39-18-11-25-72(39)50(82)40-19-12-26-73(40)49(81)37(20-21-41(55)74)69-47(79)38(27-32-28-65-34-15-7-6-14-33(32)34)70-43(75)30(3)13-8-22-62-52(56)57/h47-50H,4-46,58-59H2,1-3H3,(H,62,71)(H,63,69)(H,65,70)(H,66,74)(H,67,72)(H,68,73)(H4,60,61,64);6-7,14-15,28-31,35-40,42,65H,5,8-13,16-27H2,1-4H3,(H2,55,74)(H,66,77)(H,67,76)(H,68,80)(H,69,79)(H,70,75)(H,71,78)(H,83,84)(H4,56,57,62)(H4,58,59,63)(H4,60,61,64)
InChIKeyZYSJAYMYDBGDQO-UHFFFAOYSA-N
XLogP5.05
TPSA795.64 Ų
H-Bond Donors25
H-Bond Acceptors22
Rotatable Bonds87
Heavy Atoms158
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002227.01
LogP ≤ 55.05
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[6-[[6-amino-1-[[1-[[6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide;2-[[2-[2-[[2-[[1-[1-[5-amino-2-[[2-[[5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-1-[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-bis(hexadecanoylamino)hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-5-(diaminomethylamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]-N-methylpyrrolidine-2-carboxamide;(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-methylpentanoyl]amino]propanoyl]amino]pentanoyl]amino]-3-methylpentanamide
CID 160934455
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid
CID 25099671
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 91935176
(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 54380434
(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid
CID 11977749
1-[1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide;N-[(5S)-6-[[(2S)-6-amino-1-[[(2S)-6-amino-1-(hexylamino)-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide
CID 162261091
N-[(5S)-6-[[(2S)-6-amino-1-[[(2S)-6-amino-1-oxo-1-(6-oxoheptylamino)hexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide;N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-1-[1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-3-methyl-2-(methylamino)pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 157244403
(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
CID 24998838
(2S)-N-[(2S,3S)-1-[(2S)-2-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide
CID 22791910
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 10148181
(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-(undecanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 11542626
(4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 25077854

Frequently Asked Questions

What is the IUPAC name of N-[6-[[6-amino-1-[[1-[[6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide;2-[[2-[2-[[2-[[1-[1-[5-amino-2-[[2-[[5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of N-[6-[[6-amino-1-[[1-[[6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide;2-[[2-[2-[[2-[[1-[1-[5-amino-2-[[2-[[5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid (CID 162256953) is N-[6-[[6-amino-1-[[1-[[6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide;2-[[2-[2-[[2-[[1-[1-[5-amino-2-[[2-[[5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for N-[6-[[6-amino-1-[[1-[[6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide;2-[[2-[2-[[2-[[1-[1-[5-amino-2-[[2-[[5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for N-[6-[[6-amino-1-[[1-[[6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide;2-[[2-[2-[[2-[[1-[1-[5-amino-2-[[2-[[5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(C)NC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(CCC(N)=O)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(C)CCCN=C(N)N)C(=O)O.CCCCCCCCCCCCCCCC(=O)NCCCCC(NC(=O)CCCCCCCCCCCCCCC)C(=O)NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(=O)NC.
What is the InChIKey of N-[6-[[6-amino-1-[[1-[[6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide;2-[[2-[2-[[2-[[1-[1-[5-amino-2-[[2-[[5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid?
The InChIKey is ZYSJAYMYDBGDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H113N11O6.C54H87N19O11/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-41-51(69)63-45-35-32-39-48(65-52(70)42-29-27-25-23-21-19-17-15-13-11-9-7-5-2)54(72)67-49(38-31-34-44-59)55(73)68-50(40-36-46-64-57(60)61)56(74)66-47(53(71)62-3)37-30-33-43-58;1-5-29(2)42(51(83)84)71-46(78)36(17-10-24-64-54(60)61)67-44(76)31(4)66-45(77)35(16-9-23-63-53(58)59)68-48(80)39-18-11-25-72(39)50(82)40-19-12-26-73(40)49(81)37(20-21-41(55)74)69-47(79)38(27-32-28-65-34-15-7-6-14-33(32)34)70-43(75)30(3)13-8-22-62-52(56)57/h47-50H,4-46,58-59H2,1-3H3,(H,62,71)(H,63,69)(H,65,70)(H,66,74)(H,67,72)(H,68,73)(H4,60,61,64);6-7,14-15,28-31,35-40,42,65H,5,8-13,16-27H2,1-4H3,(H2,55,74)(H,66,77)(H,67,76)(H,68,80)(H,69,79)(H,70,75)(H,71,78)(H,83,84)(H4,56,57,62)(H4,58,59,63)(H4,60,61,64).
What are the key properties of N-[6-[[6-amino-1-[[1-[[6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide;2-[[2-[2-[[2-[[1-[1-[5-amino-2-[[2-[[5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid?
N-[6-[[6-amino-1-[[1-[[6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide;2-[[2-[2-[[2-[[1-[1-[5-amino-2-[[2-[[5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid has a molecular weight of 2227.01 g/mol, XLogP of 5.05, 87 rotatable bonds, 25 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[6-amino-1-[[1-[[6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(hexadecanoylamino)-6-oxohexyl]hexadecanamide;2-[[2-[2-[[2-[[1-[1-[5-amino-2-[[2-[[5-(diaminomethylideneamino)-2-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 162256953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).