(3S)-3-acetamido-4-[[(2R)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-hydroxypentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C31H52N6O11 — CID 73353010

About (3S)-3-acetamido-4-[[(2R)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-hydroxypentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-acetamido-4-[[(2R)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-hydroxypentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 73353010) has the molecular formula C31H52N6O11 and a molecular weight of 684.79 g/mol. Its IUPAC name is (3S)-3-acetamido-4-[[(2R)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-hydroxypentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-acetamido-4-[[(2R)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-hydroxypentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 73353010
• Molecular Formula: C31H52N6O11
• Molecular Weight: 684.79 g/mol
• Exact Mass: 684.37
• IUPAC Name: (3S)-3-acetamido-4-[[(2R)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-hydroxypentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CCC[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C
• InChI: InChI=1S/C31H52N6O11/c1-7-10-19(15-38)33-29(46)22-11-9-12-37(22)31(48)25(16(3)4)35-30(47)26(17(5)8-2)36-28(45)21(14-24(42)43)34-27(44)20(13-23(40)41)32-18(6)39/h16-17,19-22,25-26,38H,7-15H2,1-6H3,(H,32,39)(H,33,46)(H,34,44)(H,35,47)(H,36,45)(H,40,41)(H,42,43)/t17-,19+,20-,21+,22-,25-,26-/m0/s1
• InChIKey: XZQHGMLNLUABFJ-XDLRERDESA-N
• XLogP: -1.13
• TPSA: 260.64 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.79
LogP ≤ 5	-1.13
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-4-[[(2R)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-hydroxypentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-acetamido-4-[[(2R)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-hydroxypentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 73353010) is (3S)-3-acetamido-4-[[(2R)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-hydroxypentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-acetamido-4-[[(2R)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-hydroxypentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-acetamido-4-[[(2R)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-hydroxypentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CCC[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C.

What is the InChIKey of (3S)-3-acetamido-4-[[(2R)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-hydroxypentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is XZQHGMLNLUABFJ-XDLRERDESA-N. The full InChI is InChI=1S/C31H52N6O11/c1-7-10-19(15-38)33-29(46)22-11-9-12-37(22)31(48)25(16(3)4)35-30(47)26(17(5)8-2)36-28(45)21(14-24(42)43)34-27(44)20(13-23(40)41)32-18(6)39/h16-17,19-22,25-26,38H,7-15H2,1-6H3,(H,32,39)(H,33,46)(H,34,44)(H,35,47)(H,36,45)(H,40,41)(H,42,43)/t17-,19+,20-,21+,22-,25-,26-/m0/s1.

What are the key properties of (3S)-3-acetamido-4-[[(2R)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-hydroxypentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-acetamido-4-[[(2R)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-hydroxypentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 684.79 g/mol, XLogP of -1.13, 20 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-acetamido-4-[[(2R)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-hydroxypentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 73353010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).