(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

C40H65N5O15S — CID 171804545

About (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

(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 (PubChem CID 171804545) has the molecular formula C40H65N5O15S and a molecular weight of 888.05 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 171804545
• Molecular Formula: C40H65N5O15S
• Molecular Weight: 888.05 g/mol
• Exact Mass: 887.42
• IUPAC Name: (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
• SMILES: CC(=O)CCOCCOCCOCCOCCC(=O)CC[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)cc1)C(C)C
• InChI: InChI=1S/C40H65N5O15S/c1-27(2)35(38(50)44-34(7-6-16-42-40(41)52)37(49)43-32-11-8-30(9-12-32)25-60-39(51)28(3)4)45-36(48)31(26-61(53,54)55)10-13-33(47)15-18-57-20-22-59-24-23-58-21-19-56-17-14-29(5)46/h8-9,11-12,27-28,31,34-35H,6-7,10,13-26H2,1-5H3,(H,43,49)(H,44,50)(H,45,48)(H3,41,42,52)(H,53,54,55)/t31-,34-,35-/m0/s1
• InChIKey: IZROGWYAVWAEHL-NNUTVPELSA-N
• XLogP: 1.69
• TPSA: 294.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 34
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.05
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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)-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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(=O)CCOCCOCCOCCOCCC(=O)CC[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)cc1)C(C)C.

What is the InChIKey of (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?

The InChIKey is IZROGWYAVWAEHL-NNUTVPELSA-N. The full InChI is InChI=1S/C40H65N5O15S/c1-27(2)35(38(50)44-34(7-6-16-42-40(41)52)37(49)43-32-11-8-30(9-12-32)25-60-39(51)28(3)4)45-36(48)31(26-61(53,54)55)10-13-33(47)15-18-57-20-22-59-24-23-58-21-19-56-17-14-29(5)46/h8-9,11-12,27-28,31,34-35H,6-7,10,13-26H2,1-5H3,(H,43,49)(H,44,50)(H,45,48)(H3,41,42,52)(H,53,54,55)/t31-,34-,35-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 888.05 g/mol, XLogP of 1.69, 34 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 171804545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).