(2R)-3-[[(2S)-1-[[(2S)-1-[3-(2-aminoethylcarbamoyl)-4-(2-methylpropanoyloxymethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-2-[3-(3-oxobutoxy)propanoylamino]propane-1-sulfonic acid

C35H56N8O13S — CID 171804530

About (2R)-3-[[(2S)-1-[[(2S)-1-[3-(2-aminoethylcarbamoyl)-4-(2-methylpropanoyloxymethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-2-[3-(3-oxobutoxy)propanoylamino]propane-1-sulfonic acid

(2R)-3-[[(2S)-1-[[(2S)-1-[3-(2-aminoethylcarbamoyl)-4-(2-methylpropanoyloxymethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-2-[3-(3-oxobutoxy)propanoylamino]propane-1-sulfonic acid (PubChem CID 171804530) has the molecular formula C35H56N8O13S and a molecular weight of 828.94 g/mol. Its IUPAC name is (2R)-3-[[(2S)-1-[[(2S)-1-[3-(2-aminoethylcarbamoyl)-4-(2-methylpropanoyloxymethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-2-[3-(3-oxobutoxy)propanoylamino]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: (2R)-3-[[(2S)-1-[[(2S)-1-[3-(2-aminoethylcarbamoyl)-4-(2-methylpropanoyloxymethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-2-[3-(3-oxobutoxy)propanoylamino]propane-1-sulfonic acid
• PubChem CID: 171804530
• Molecular Formula: C35H56N8O13S
• Molecular Weight: 828.94 g/mol
• Exact Mass: 828.37
• IUPAC Name: (2R)-3-[[(2S)-1-[[(2S)-1-[3-(2-aminoethylcarbamoyl)-4-(2-methylpropanoyloxymethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-2-[3-(3-oxobutoxy)propanoylamino]propane-1-sulfonic acid
• SMILES: CC(=O)CCOCCC(=O)N[C@@H](CS(=O)(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)C)c(C(=O)NCCN)c1)C(C)C
• InChI: InChI=1S/C35H56N8O13S/c1-20(2)29(43-32(48)27(19-57(52,53)54)41-28(45)11-16-55-15-10-22(5)44)33(49)42-26(7-6-13-39-35(37)51)31(47)40-24-9-8-23(18-56-34(50)21(3)4)25(17-24)30(46)38-14-12-36/h8-9,17,20-21,26-27,29H,6-7,10-16,18-19,36H2,1-5H3,(H,38,46)(H,40,47)(H,41,45)(H,42,49)(H,43,48)(H3,37,39,51)(H,52,53,54)/t26-,27-,29-/m0/s1
• InChIKey: KTXMJSIEHLRPRB-YCVJPRETSA-N
• XLogP: -1.15
• TPSA: 333.61 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.94
LogP ≤ 5	-1.15
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[(2S)-1-[[(2S)-1-[3-(2-aminoethylcarbamoyl)-4-(2-methylpropanoyloxymethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-2-[3-(3-oxobutoxy)propanoylamino]propane-1-sulfonic acid?

The IUPAC name of (2R)-3-[[(2S)-1-[[(2S)-1-[3-(2-aminoethylcarbamoyl)-4-(2-methylpropanoyloxymethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-2-[3-(3-oxobutoxy)propanoylamino]propane-1-sulfonic acid (CID 171804530) is (2R)-3-[[(2S)-1-[[(2S)-1-[3-(2-aminoethylcarbamoyl)-4-(2-methylpropanoyloxymethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-2-[3-(3-oxobutoxy)propanoylamino]propane-1-sulfonic acid.

What is the SMILES notation for (2R)-3-[[(2S)-1-[[(2S)-1-[3-(2-aminoethylcarbamoyl)-4-(2-methylpropanoyloxymethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-2-[3-(3-oxobutoxy)propanoylamino]propane-1-sulfonic acid?

The canonical SMILES for (2R)-3-[[(2S)-1-[[(2S)-1-[3-(2-aminoethylcarbamoyl)-4-(2-methylpropanoyloxymethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-2-[3-(3-oxobutoxy)propanoylamino]propane-1-sulfonic acid is CC(=O)CCOCCC(=O)N[C@@H](CS(=O)(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)C)c(C(=O)NCCN)c1)C(C)C.

What is the InChIKey of (2R)-3-[[(2S)-1-[[(2S)-1-[3-(2-aminoethylcarbamoyl)-4-(2-methylpropanoyloxymethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-2-[3-(3-oxobutoxy)propanoylamino]propane-1-sulfonic acid?

The InChIKey is KTXMJSIEHLRPRB-YCVJPRETSA-N. The full InChI is InChI=1S/C35H56N8O13S/c1-20(2)29(43-32(48)27(19-57(52,53)54)41-28(45)11-16-55-15-10-22(5)44)33(49)42-26(7-6-13-39-35(37)51)31(47)40-24-9-8-23(18-56-34(50)21(3)4)25(17-24)30(46)38-14-12-36/h8-9,17,20-21,26-27,29H,6-7,10-16,18-19,36H2,1-5H3,(H,38,46)(H,40,47)(H,41,45)(H,42,49)(H,43,48)(H3,37,39,51)(H,52,53,54)/t26-,27-,29-/m0/s1.

What are the key properties of (2R)-3-[[(2S)-1-[[(2S)-1-[3-(2-aminoethylcarbamoyl)-4-(2-methylpropanoyloxymethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-2-[3-(3-oxobutoxy)propanoylamino]propane-1-sulfonic acid?

(2R)-3-[[(2S)-1-[[(2S)-1-[3-(2-aminoethylcarbamoyl)-4-(2-methylpropanoyloxymethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-2-[3-(3-oxobutoxy)propanoylamino]propane-1-sulfonic acid has a molecular weight of 828.94 g/mol, XLogP of -1.15, 26 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[[(2S)-1-[[(2S)-1-[3-(2-aminoethylcarbamoyl)-4-(2-methylpropanoyloxymethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxo-2-[3-(3-oxobutoxy)propanoylamino]propane-1-sulfonic acid is sourced from PubChem (CID 171804530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).