(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid

C47H75N7O17 — CID 174269891

IUPAC(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid
SMILESCC(C)C(=O)CCOCCOCCOCCOCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)C)cc1)C(C)C
InChIInChI=1S/C47H75N7O17/c1-29(2)37(55)17-20-67-22-24-69-26-27-70-25-23-68-21-18-38(56)51-35(13-15-39(57)58)43(62)52-36(14-16-40(59)60)44(63)54-41(30(3)4)45(64)53-34(8-7-19-49-47(48)66)42(61)50-33-11-9-32(10-12-33)28-71-46(65)31(5)6/h9-12,29-31,34-36,41H,7-8,13-28H2,1-6H3,(H,50,61)(H,51,56)(H,52,62)(H,53,64)(H,54,63)(H,57,58)(H,59,60)(H3,48,49,66)/t34-,35-,36-,41-/m0/s1
InChIKeyBLZCQWKXKUYSRH-LLEFSFEXSA-N
MW1010.15 g/mol
LogP1.17
Rot. Bonds39

About (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid

(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid (PubChem CID 174269891) has the molecular formula C47H75N7O17 and a molecular weight of 1010.15 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid
PubChem CID174269891
Molecular FormulaC47H75N7O17
Molecular Weight1010.15 g/mol
Exact Mass1009.52
IUPAC Name(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid
SMILESCC(C)C(=O)CCOCCOCCOCCOCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)C)cc1)C(C)C
InChIInChI=1S/C47H75N7O17/c1-29(2)37(55)17-20-67-22-24-69-26-27-70-25-23-68-21-18-38(56)51-35(13-15-39(57)58)43(62)52-36(14-16-40(59)60)44(63)54-41(30(3)4)45(64)53-34(8-7-19-49-47(48)66)42(61)50-33-11-9-32(10-12-33)28-71-46(65)31(5)6/h9-12,29-31,34-36,41H,7-8,13-28H2,1-6H3,(H,50,61)(H,51,56)(H,52,62)(H,53,64)(H,54,63)(H,57,58)(H,59,60)(H3,48,49,66)/t34-,35-,36-,41-/m0/s1
InChIKeyBLZCQWKXKUYSRH-LLEFSFEXSA-N
XLogP1.17
TPSA355.51 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds39
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001010.15
LogP ≤ 51.17
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid with MolForge

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Related Compounds

(4S)-5-[[(2R)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-5-oxo-4-[3-(3-oxobutoxy)propanoylamino]pentanoic acid
CID 171804762
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 174259287
[4-[[2-[[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 171658555
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid
CID 174353832
(4S)-5-[[(2S)-1-[[(2S)-1-[4-(acetyloxymethyl)-3-(2-aminoethylcarbamoyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-(4-methyl-3-oxopentoxy)propanoylamino]-5-oxopentanoic acid
CID 174269713
[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 146327661
(4S)-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylprop-2-enoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid
CID 163250572
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 167587537
CID 174100537
CID 174100537
4-[[2-[[3-carboxy-1-[[3-methyl-1-[[2-[4-(2-methylpropanoyloxymethyl)anilino]-2-oxoethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-[3-(4-methyl-3-oxopentoxy)propanoylamino]-4-oxobutanoic acid
CID 171804430
(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-(2-propoxyethoxy)propanoylamino]butanoyl]amino]-N-[4-(2-methylpropyl)phenyl]pentanamide
CID 168782540
(2R)-2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-oxo-7-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]heptane-1-sulfonic acid
CID 171804545

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid (CID 174269891) is (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid is CC(C)C(=O)CCOCCOCCOCCOCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)C)cc1)C(C)C.
What is the InChIKey of (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid?
The InChIKey is BLZCQWKXKUYSRH-LLEFSFEXSA-N. The full InChI is InChI=1S/C47H75N7O17/c1-29(2)37(55)17-20-67-22-24-69-26-27-70-25-23-68-21-18-38(56)51-35(13-15-39(57)58)43(62)52-36(14-16-40(59)60)44(63)54-41(30(3)4)45(64)53-34(8-7-19-49-47(48)66)42(61)50-33-11-9-32(10-12-33)28-71-46(65)31(5)6/h9-12,29-31,34-36,41H,7-8,13-28H2,1-6H3,(H,50,61)(H,51,56)(H,52,62)(H,53,64)(H,54,63)(H,57,58)(H,59,60)(H3,48,49,66)/t34-,35-,36-,41-/m0/s1.
What are the key properties of (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid?
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid has a molecular weight of 1010.15 g/mol, XLogP of 1.17, 39 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 174269891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).