(4R)-4-formyloxy-4-[[(1R)-1-formyloxy-5-[6-(propan-2-ylamino)hexanoylamino]pentyl]carbamoylamino]butanoic acid

C21H38N4O8 — CID 171057519

IUPAC(4R)-4-formyloxy-4-[[(1R)-1-formyloxy-5-[6-(propan-2-ylamino)hexanoylamino]pentyl]carbamoylamino]butanoic acid
SMILESCC(C)NCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)OC=O
InChIInChI=1S/C21H38N4O8/c1-16(2)22-12-6-3-4-8-17(28)23-13-7-5-9-18(32-14-26)24-21(31)25-19(33-15-27)10-11-20(29)30/h14-16,18-19,22H,3-13H2,1-2H3,(H,23,28)(H,29,30)(H2,24,25,31)/t18-,19-/m1/s1
InChIKeyRNFLTGKWRAPAPY-RTBURBONSA-N
MW474.56 g/mol
LogP0.99
Rot. Bonds21

About (4R)-4-formyloxy-4-[[(1R)-1-formyloxy-5-[6-(propan-2-ylamino)hexanoylamino]pentyl]carbamoylamino]butanoic acid

(4R)-4-formyloxy-4-[[(1R)-1-formyloxy-5-[6-(propan-2-ylamino)hexanoylamino]pentyl]carbamoylamino]butanoic acid (PubChem CID 171057519) has the molecular formula C21H38N4O8 and a molecular weight of 474.56 g/mol. Its IUPAC name is (4R)-4-formyloxy-4-[[(1R)-1-formyloxy-5-[6-(propan-2-ylamino)hexanoylamino]pentyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(4R)-4-formyloxy-4-[[(1R)-1-formyloxy-5-[6-(propan-2-ylamino)hexanoylamino]pentyl]carbamoylamino]butanoic acid
PubChem CID171057519
Molecular FormulaC21H38N4O8
Molecular Weight474.56 g/mol
Exact Mass474.27
IUPAC Name(4R)-4-formyloxy-4-[[(1R)-1-formyloxy-5-[6-(propan-2-ylamino)hexanoylamino]pentyl]carbamoylamino]butanoic acid
SMILESCC(C)NCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)OC=O
InChIInChI=1S/C21H38N4O8/c1-16(2)22-12-6-3-4-8-17(28)23-13-7-5-9-18(32-14-26)24-21(31)25-19(33-15-27)10-11-20(29)30/h14-16,18-19,22H,3-13H2,1-2H3,(H,23,28)(H,29,30)(H2,24,25,31)/t18-,19-/m1/s1
InChIKeyRNFLTGKWRAPAPY-RTBURBONSA-N
XLogP0.99
TPSA172.16 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 50.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(5-methylhexyl)-5-(propan-2-ylamino)pentanamide
CID 130327808
4-formyloxy-4-(4-methylpentan-2-ylcarbamoylamino)butanoic acid
CID 118332391
(2S)-2-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-(2-ethoxyethylcarbamoylamino)hexanoic acid
CID 177124684
8-methyl-7-oxo-N-[5-(propan-2-ylamino)pentyl]nonanamide
CID 178094356
6-(methylamino)-N-[3-(propan-2-ylamino)propyl]hexanamide
CID 168958989
molecular hydrogen;N-pentyl-5-(propan-2-ylamino)pentanamide
CID 166554721
(2R)-2-[[(1S)-1-carboxy-5-(propan-2-ylamino)pentyl]carbamoylamino]pentanedioic acid
CID 130425498
(2S)-2-[[(1S)-1-carboxy-5-(nonanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 134388434
(2S)-2-[[(1S)-5-(6-acetamidohexanoylamino)-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 126497411
4-[3-(propan-2-ylamino)propanoylamino]butanoic acid
CID 61157472
2-[[1-carboxy-5-(5-formamidopentanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 178180266
12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid
CID 139798562

Frequently Asked Questions

What is the IUPAC name of (4R)-4-formyloxy-4-[[(1R)-1-formyloxy-5-[6-(propan-2-ylamino)hexanoylamino]pentyl]carbamoylamino]butanoic acid?
The IUPAC name of (4R)-4-formyloxy-4-[[(1R)-1-formyloxy-5-[6-(propan-2-ylamino)hexanoylamino]pentyl]carbamoylamino]butanoic acid (CID 171057519) is (4R)-4-formyloxy-4-[[(1R)-1-formyloxy-5-[6-(propan-2-ylamino)hexanoylamino]pentyl]carbamoylamino]butanoic acid.
What is the SMILES notation for (4R)-4-formyloxy-4-[[(1R)-1-formyloxy-5-[6-(propan-2-ylamino)hexanoylamino]pentyl]carbamoylamino]butanoic acid?
The canonical SMILES for (4R)-4-formyloxy-4-[[(1R)-1-formyloxy-5-[6-(propan-2-ylamino)hexanoylamino]pentyl]carbamoylamino]butanoic acid is CC(C)NCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)OC=O.
What is the InChIKey of (4R)-4-formyloxy-4-[[(1R)-1-formyloxy-5-[6-(propan-2-ylamino)hexanoylamino]pentyl]carbamoylamino]butanoic acid?
The InChIKey is RNFLTGKWRAPAPY-RTBURBONSA-N. The full InChI is InChI=1S/C21H38N4O8/c1-16(2)22-12-6-3-4-8-17(28)23-13-7-5-9-18(32-14-26)24-21(31)25-19(33-15-27)10-11-20(29)30/h14-16,18-19,22H,3-13H2,1-2H3,(H,23,28)(H,29,30)(H2,24,25,31)/t18-,19-/m1/s1.
What are the key properties of (4R)-4-formyloxy-4-[[(1R)-1-formyloxy-5-[6-(propan-2-ylamino)hexanoylamino]pentyl]carbamoylamino]butanoic acid?
(4R)-4-formyloxy-4-[[(1R)-1-formyloxy-5-[6-(propan-2-ylamino)hexanoylamino]pentyl]carbamoylamino]butanoic acid has a molecular weight of 474.56 g/mol, XLogP of 0.99, 21 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-formyloxy-4-[[(1R)-1-formyloxy-5-[6-(propan-2-ylamino)hexanoylamino]pentyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 171057519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).