(3S)-3-[[(2S)-2-acetamidopropanoyl]amino]-4-[[(2S,3R)-1-[(2S)-2-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

C28H45N7O10 — CID 11764716

About (3S)-3-[[(2S)-2-acetamidopropanoyl]amino]-4-[[(2S,3R)-1-[(2S)-2-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-acetamidopropanoyl]amino]-4-[[(2S,3R)-1-[(2S)-2-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 11764716) has the molecular formula C28H45N7O10 and a molecular weight of 639.71 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-acetamidopropanoyl]amino]-4-[[(2S,3R)-1-[(2S)-2-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-acetamidopropanoyl]amino]-4-[[(2S,3R)-1-[(2S)-2-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 11764716
• Molecular Formula: C28H45N7O10
• Molecular Weight: 639.71 g/mol
• Exact Mass: 639.32
• IUPAC Name: (3S)-3-[[(2S)-2-acetamidopropanoyl]amino]-4-[[(2S,3R)-1-[(2S)-2-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C)[C@@H](C)O
• InChI: InChI=1S/C28H45N7O10/c1-13(2)21(23(29)40)32-26(43)18-8-6-10-34(18)27(44)19-9-7-11-35(19)28(45)22(15(4)36)33-25(42)17(12-20(38)39)31-24(41)14(3)30-16(5)37/h13-15,17-19,21-22,36H,6-12H2,1-5H3,(H2,29,40)(H,30,37)(H,31,41)(H,32,43)(H,33,42)(H,38,39)/t14-,15+,17-,18-,19-,21-,22-/m0/s1
• InChIKey: CLRWTZASEDIRPG-ZCSDWFIOSA-N
• XLogP: -3.06
• TPSA: 257.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.71
LogP ≤ 5	-3.06
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-acetamidopropanoyl]amino]-4-[[(2S,3R)-1-[(2S)-2-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-acetamidopropanoyl]amino]-4-[[(2S,3R)-1-[(2S)-2-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (CID 11764716) is (3S)-3-[[(2S)-2-acetamidopropanoyl]amino]-4-[[(2S,3R)-1-[(2S)-2-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-acetamidopropanoyl]amino]-4-[[(2S,3R)-1-[(2S)-2-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-acetamidopropanoyl]amino]-4-[[(2S,3R)-1-[(2S)-2-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C)[C@@H](C)O.

What is the InChIKey of (3S)-3-[[(2S)-2-acetamidopropanoyl]amino]-4-[[(2S,3R)-1-[(2S)-2-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is CLRWTZASEDIRPG-ZCSDWFIOSA-N. The full InChI is InChI=1S/C28H45N7O10/c1-13(2)21(23(29)40)32-26(43)18-8-6-10-34(18)27(44)19-9-7-11-35(19)28(45)22(15(4)36)33-25(42)17(12-20(38)39)31-24(41)14(3)30-16(5)37/h13-15,17-19,21-22,36H,6-12H2,1-5H3,(H2,29,40)(H,30,37)(H,31,41)(H,32,43)(H,33,42)(H,38,39)/t14-,15+,17-,18-,19-,21-,22-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-acetamidopropanoyl]amino]-4-[[(2S,3R)-1-[(2S)-2-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-2-acetamidopropanoyl]amino]-4-[[(2S,3R)-1-[(2S)-2-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 639.71 g/mol, XLogP of -3.06, 14 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-acetamidopropanoyl]amino]-4-[[(2S,3R)-1-[(2S)-2-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 11764716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).