(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(hexadecanoylamino)-2-[[2-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid

C59H103N15O13 — CID 71720645

IUPAC(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(hexadecanoylamino)-2-[[2-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)NC[C@H](NC(=O)CNC(=O)CCNc1ccc([N+](=O)[O-])c2nonc12)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC)C(C)C
InChIInChI=1S/C59H103N15O13/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-29-47(75)64-37-45(66-49(77)38-65-48(76)32-36-63-41-30-31-46(74(85)86)53-52(41)72-87-73-53)56(80)70-50(39(3)4)57(81)67-43(27-21-24-34-61)55(79)71-51(40(5)7-2)58(82)68-42(26-20-23-33-60)54(78)69-44(59(83)84)28-22-25-35-62/h30-31,39-40,42-45,50-51,63H,6-29,32-38,60-62H2,1-5H3,(H,64,75)(H,65,76)(H,66,77)(H,67,81)(H,68,82)(H,69,78)(H,70,80)(H,71,79)(H,83,84)/t40-,42-,43-,44-,45-,50-,51-/m0/s1
InChIKeyCQPCNNXVJOCOJA-RLVKOSCQSA-N
MW1230.56 g/mol
LogP3.73
Rot. Bonds50

About (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(hexadecanoylamino)-2-[[2-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(hexadecanoylamino)-2-[[2-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid (PubChem CID 71720645) has the molecular formula C59H103N15O13 and a molecular weight of 1230.56 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(hexadecanoylamino)-2-[[2-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(hexadecanoylamino)-2-[[2-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid
PubChem CID71720645
Molecular FormulaC59H103N15O13
Molecular Weight1230.56 g/mol
Exact Mass1229.79
IUPAC Name(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(hexadecanoylamino)-2-[[2-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)NC[C@H](NC(=O)CNC(=O)CCNc1ccc([N+](=O)[O-])c2nonc12)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC)C(C)C
InChIInChI=1S/C59H103N15O13/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-29-47(75)64-37-45(66-49(77)38-65-48(76)32-36-63-41-30-31-46(74(85)86)53-52(41)72-87-73-53)56(80)70-50(39(3)4)57(81)67-43(27-21-24-34-61)55(79)71-51(40(5)7-2)58(82)68-42(26-20-23-33-60)54(78)69-44(59(83)84)28-22-25-35-62/h30-31,39-40,42-45,50-51,63H,6-29,32-38,60-62H2,1-5H3,(H,64,75)(H,65,76)(H,66,77)(H,67,81)(H,68,82)(H,69,78)(H,70,80)(H,71,79)(H,83,84)/t40-,42-,43-,44-,45-,50-,51-/m0/s1
InChIKeyCQPCNNXVJOCOJA-RLVKOSCQSA-N
XLogP3.73
TPSA442.25 Ų
H-Bond Donors13
H-Bond Acceptors18
Rotatable Bonds50
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001230.56
LogP ≤ 53.73
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(hexadecanoylamino)-2-[[2-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-6-amino-2-[[(2S)-3-methyl-2-(octadecanoylamino)butanoyl]amino]hexanoic acid
CID 175737200
N-[2-[[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]tetradecanamide
CID 10418748
6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoyl]amino]hexanoic acid
CID 18487694
N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]hexadecanamide
CID 10129417
N-[3-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-(decanoylamino)-3-oxopropyl]decanamide
CID 155518067
(2S)-N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N'-[5-[(2-aminobenzoyl)amino]pentyl]-2-[[(2S)-2-amino-6-(2,4-dinitroanilino)hexanoyl]amino]pentanediamide
CID 88929841
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 53323362
(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-3,3-dihydroxybutanoic acid
CID 174901494
(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-3-hydroxy-2-[[2-(octadecanoylamino)acetyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 102324685
2-[[6-amino-2-[[2-[[6-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]acetyl]amino]hexanoyl]amino]pentanedioic acid
CID 18444213
(2S)-6-amino-2-[[(2S)-2,6-bis[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-(butanoylamino)-5-carbamimidamidopentanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]hexanoic acid
CID 122186682
6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]acetyl]amino]hexanoic acid
CID 18488436

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(hexadecanoylamino)-2-[[2-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(hexadecanoylamino)-2-[[2-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid (CID 71720645) is (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(hexadecanoylamino)-2-[[2-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(hexadecanoylamino)-2-[[2-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(hexadecanoylamino)-2-[[2-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid is CCCCCCCCCCCCCCCC(=O)NC[C@H](NC(=O)CNC(=O)CCNc1ccc([N+](=O)[O-])c2nonc12)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)CC)C(C)C.
What is the InChIKey of (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(hexadecanoylamino)-2-[[2-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid?
The InChIKey is CQPCNNXVJOCOJA-RLVKOSCQSA-N. The full InChI is InChI=1S/C59H103N15O13/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-29-47(75)64-37-45(66-49(77)38-65-48(76)32-36-63-41-30-31-46(74(85)86)53-52(41)72-87-73-53)56(80)70-50(39(3)4)57(81)67-43(27-21-24-34-61)55(79)71-51(40(5)7-2)58(82)68-42(26-20-23-33-60)54(78)69-44(59(83)84)28-22-25-35-62/h30-31,39-40,42-45,50-51,63H,6-29,32-38,60-62H2,1-5H3,(H,64,75)(H,65,76)(H,66,77)(H,67,81)(H,68,82)(H,69,78)(H,70,80)(H,71,79)(H,83,84)/t40-,42-,43-,44-,45-,50-,51-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(hexadecanoylamino)-2-[[2-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid?
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(hexadecanoylamino)-2-[[2-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid has a molecular weight of 1230.56 g/mol, XLogP of 3.73, 50 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(hexadecanoylamino)-2-[[2-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid is sourced from PubChem (CID 71720645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).