4-acetamido-5-[[5-[(2-acetamido-4-carboxybutanoyl)amino]-6-[[6-[[1-[(1-amino-1-oxoheptan-2-yl)amino]-1-oxopropan-2-yl]amino]-5-[2,6-bis[(2-acetamido-4-carboxybutanoyl)amino]hexanoylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid

C56H93N13O21 — CID 177097617

IUPAC4-acetamido-5-[[5-[(2-acetamido-4-carboxybutanoyl)amino]-6-[[6-[[1-[(1-amino-1-oxoheptan-2-yl)amino]-1-oxopropan-2-yl]amino]-5-[2,6-bis[(2-acetamido-4-carboxybutanoyl)amino]hexanoylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid
SMILESCCCCCC(NC(=O)C(C)NC(=O)C(CCCCNC(=O)C(CCCCNC(=O)C(CCC(=O)O)NC(C)=O)NC(=O)C(CCC(=O)O)NC(C)=O)NC(=O)C(CCCCNC(=O)C(CCC(=O)O)NC(C)=O)NC(=O)C(CCC(=O)O)NC(C)=O)C(N)=O
InChIInChI=1S/C56H93N13O21/c1-7-8-9-16-36(48(57)82)66-49(83)31(2)61-53(87)38(68-54(88)39(69-56(90)43(65-35(6)73)23-27-47(80)81)19-12-15-30-60-52(86)41(63-33(4)71)21-25-45(76)77)18-11-14-28-58-50(84)37(67-55(89)42(64-34(5)72)22-26-46(78)79)17-10-13-29-59-51(85)40(62-32(3)70)20-24-44(74)75/h31,36-43H,7-30H2,1-6H3,(H2,57,82)(H,58,84)(H,59,85)(H,60,86)(H,61,87)(H,62,70)(H,63,71)(H,64,72)(H,65,73)(H,66,83)(H,67,89)(H,68,88)(H,69,90)(H,74,75)(H,76,77)(H,78,79)(H,80,81)
InChIKeyVKOFVFGMUYHMEC-UHFFFAOYSA-N
MW1284.43 g/mol
LogP-3.17
Rot. Bonds49

About 4-acetamido-5-[[5-[(2-acetamido-4-carboxybutanoyl)amino]-6-[[6-[[1-[(1-amino-1-oxoheptan-2-yl)amino]-1-oxopropan-2-yl]amino]-5-[2,6-bis[(2-acetamido-4-carboxybutanoyl)amino]hexanoylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid

4-acetamido-5-[[5-[(2-acetamido-4-carboxybutanoyl)amino]-6-[[6-[[1-[(1-amino-1-oxoheptan-2-yl)amino]-1-oxopropan-2-yl]amino]-5-[2,6-bis[(2-acetamido-4-carboxybutanoyl)amino]hexanoylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid (PubChem CID 177097617) has the molecular formula C56H93N13O21 and a molecular weight of 1284.43 g/mol. Its IUPAC name is 4-acetamido-5-[[5-[(2-acetamido-4-carboxybutanoyl)amino]-6-[[6-[[1-[(1-amino-1-oxoheptan-2-yl)amino]-1-oxopropan-2-yl]amino]-5-[2,6-bis[(2-acetamido-4-carboxybutanoyl)amino]hexanoylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-acetamido-5-[[5-[(2-acetamido-4-carboxybutanoyl)amino]-6-[[6-[[1-[(1-amino-1-oxoheptan-2-yl)amino]-1-oxopropan-2-yl]amino]-5-[2,6-bis[(2-acetamido-4-carboxybutanoyl)amino]hexanoylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid
PubChem CID177097617
Molecular FormulaC56H93N13O21
Molecular Weight1284.43 g/mol
Exact Mass1283.66
IUPAC Name4-acetamido-5-[[5-[(2-acetamido-4-carboxybutanoyl)amino]-6-[[6-[[1-[(1-amino-1-oxoheptan-2-yl)amino]-1-oxopropan-2-yl]amino]-5-[2,6-bis[(2-acetamido-4-carboxybutanoyl)amino]hexanoylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid
SMILESCCCCCC(NC(=O)C(C)NC(=O)C(CCCCNC(=O)C(CCCCNC(=O)C(CCC(=O)O)NC(C)=O)NC(=O)C(CCC(=O)O)NC(C)=O)NC(=O)C(CCCCNC(=O)C(CCC(=O)O)NC(C)=O)NC(=O)C(CCC(=O)O)NC(C)=O)C(N)=O
InChIInChI=1S/C56H93N13O21/c1-7-8-9-16-36(48(57)82)66-49(83)31(2)61-53(87)38(68-54(88)39(69-56(90)43(65-35(6)73)23-27-47(80)81)19-12-15-30-60-52(86)41(63-33(4)71)21-25-45(76)77)18-11-14-28-58-50(84)37(67-55(89)42(64-34(5)72)22-26-46(78)79)17-10-13-29-59-51(85)40(62-32(3)70)20-24-44(74)75/h31,36-43H,7-30H2,1-6H3,(H2,57,82)(H,58,84)(H,59,85)(H,60,86)(H,61,87)(H,62,70)(H,63,71)(H,64,72)(H,65,73)(H,66,83)(H,67,89)(H,68,88)(H,69,90)(H,74,75)(H,76,77)(H,78,79)(H,80,81)
InChIKeyVKOFVFGMUYHMEC-UHFFFAOYSA-N
XLogP-3.17
TPSA541.49 Ų
H-Bond Donors17
H-Bond Acceptors17
Rotatable Bonds49
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001284.43
LogP ≤ 5-3.17
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 4-acetamido-5-[[5-[(2-acetamido-4-carboxybutanoyl)amino]-6-[[6-[[1-[(1-amino-1-oxoheptan-2-yl)amino]-1-oxopropan-2-yl]amino]-5-[2,6-bis[(2-acetamido-4-carboxybutanoyl)amino]hexanoylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]propanoyl]amino]heptanoyl]amino]heptanoyl]amino]heptanoyl]amino]heptanamide
CID 163727346
(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-6-amino-6-oxohexyl]amino]-6-oxohexyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 176645731
(4R)-5-amino-4-[[(2S)-2-(hexanoylamino)propanoyl]amino]-5-oxopentanoic acid
CID 101061468
(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;gadolinium;N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]propan-2-yl]amino]butan-2-yl]hexadecanamide
CID 157358153
(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-methylhexanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-6-amino-6-oxohexanoic acid
CID 153395800
4-acetamido-5-amino-5-oxopentanoic acid
CID 23273726
(2S)-2,6-bis[[(2S)-4-carboxy-2-(tetradecanoylamino)butanoyl]amino]hexanoic acid
CID 102099724
[(5S)-5-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-amino-6-oxohexyl]carbamic acid
CID 138591141
N-[6-amino-1-[[6-amino-1-[[8-[[6-amino-1-[[6-amino-1-[[8-[(1,6-diamino-1-oxohexan-2-yl)amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-8-oxooctyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]dodecanamide
CID 71591923
(4S)-5-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-(hexadecanoylamino)-5-oxopentanoic acid
CID 46865227
N-[6-amino-1-[[6-amino-1-[[10-[[6-amino-1-[[6-amino-1-[[10-[(1,6-diamino-1-oxohexan-2-yl)amino]-10-oxodecyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-10-oxodecyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]dodecanamide
CID 71591895
4-amino-5-[[1,5-bis(dodecylamino)-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 59935089

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-5-[[5-[(2-acetamido-4-carboxybutanoyl)amino]-6-[[6-[[1-[(1-amino-1-oxoheptan-2-yl)amino]-1-oxopropan-2-yl]amino]-5-[2,6-bis[(2-acetamido-4-carboxybutanoyl)amino]hexanoylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid?
The IUPAC name of 4-acetamido-5-[[5-[(2-acetamido-4-carboxybutanoyl)amino]-6-[[6-[[1-[(1-amino-1-oxoheptan-2-yl)amino]-1-oxopropan-2-yl]amino]-5-[2,6-bis[(2-acetamido-4-carboxybutanoyl)amino]hexanoylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid (CID 177097617) is 4-acetamido-5-[[5-[(2-acetamido-4-carboxybutanoyl)amino]-6-[[6-[[1-[(1-amino-1-oxoheptan-2-yl)amino]-1-oxopropan-2-yl]amino]-5-[2,6-bis[(2-acetamido-4-carboxybutanoyl)amino]hexanoylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-acetamido-5-[[5-[(2-acetamido-4-carboxybutanoyl)amino]-6-[[6-[[1-[(1-amino-1-oxoheptan-2-yl)amino]-1-oxopropan-2-yl]amino]-5-[2,6-bis[(2-acetamido-4-carboxybutanoyl)amino]hexanoylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-acetamido-5-[[5-[(2-acetamido-4-carboxybutanoyl)amino]-6-[[6-[[1-[(1-amino-1-oxoheptan-2-yl)amino]-1-oxopropan-2-yl]amino]-5-[2,6-bis[(2-acetamido-4-carboxybutanoyl)amino]hexanoylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid is CCCCCC(NC(=O)C(C)NC(=O)C(CCCCNC(=O)C(CCCCNC(=O)C(CCC(=O)O)NC(C)=O)NC(=O)C(CCC(=O)O)NC(C)=O)NC(=O)C(CCCCNC(=O)C(CCC(=O)O)NC(C)=O)NC(=O)C(CCC(=O)O)NC(C)=O)C(N)=O.
What is the InChIKey of 4-acetamido-5-[[5-[(2-acetamido-4-carboxybutanoyl)amino]-6-[[6-[[1-[(1-amino-1-oxoheptan-2-yl)amino]-1-oxopropan-2-yl]amino]-5-[2,6-bis[(2-acetamido-4-carboxybutanoyl)amino]hexanoylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid?
The InChIKey is VKOFVFGMUYHMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H93N13O21/c1-7-8-9-16-36(48(57)82)66-49(83)31(2)61-53(87)38(68-54(88)39(69-56(90)43(65-35(6)73)23-27-47(80)81)19-12-15-30-60-52(86)41(63-33(4)71)21-25-45(76)77)18-11-14-28-58-50(84)37(67-55(89)42(64-34(5)72)22-26-46(78)79)17-10-13-29-59-51(85)40(62-32(3)70)20-24-44(74)75/h31,36-43H,7-30H2,1-6H3,(H2,57,82)(H,58,84)(H,59,85)(H,60,86)(H,61,87)(H,62,70)(H,63,71)(H,64,72)(H,65,73)(H,66,83)(H,67,89)(H,68,88)(H,69,90)(H,74,75)(H,76,77)(H,78,79)(H,80,81).
What are the key properties of 4-acetamido-5-[[5-[(2-acetamido-4-carboxybutanoyl)amino]-6-[[6-[[1-[(1-amino-1-oxoheptan-2-yl)amino]-1-oxopropan-2-yl]amino]-5-[2,6-bis[(2-acetamido-4-carboxybutanoyl)amino]hexanoylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid?
4-acetamido-5-[[5-[(2-acetamido-4-carboxybutanoyl)amino]-6-[[6-[[1-[(1-amino-1-oxoheptan-2-yl)amino]-1-oxopropan-2-yl]amino]-5-[2,6-bis[(2-acetamido-4-carboxybutanoyl)amino]hexanoylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid has a molecular weight of 1284.43 g/mol, XLogP of -3.17, 49 rotatable bonds, 17 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-5-[[5-[(2-acetamido-4-carboxybutanoyl)amino]-6-[[6-[[1-[(1-amino-1-oxoheptan-2-yl)amino]-1-oxopropan-2-yl]amino]-5-[2,6-bis[(2-acetamido-4-carboxybutanoyl)amino]hexanoylamino]-6-oxohexyl]amino]-6-oxohexyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 177097617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).