(3S)-3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C31H51N9O12 — CID 25151270

About (3S)-3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 25151270) has the molecular formula C31H51N9O12 and a molecular weight of 741.80 g/mol. Its IUPAC name is (3S)-3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 25151270
• Molecular Formula: C31H51N9O12
• Molecular Weight: 741.80 g/mol
• Exact Mass: 741.37
• IUPAC Name: (3S)-3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CN)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)C(C)C
• InChI: InChI=1S/C31H51N9O12/c1-15(2)10-18(38-27(48)19(11-24(44)45)36-23(43)13-34-22(42)12-32)28(49)39-26(16(3)4)30(51)37-17(7-8-21(33)41)31(52)40-9-5-6-20(40)29(50)35-14-25(46)47/h15-20,26H,5-14,32H2,1-4H3,(H2,33,41)(H,34,42)(H,35,50)(H,36,43)(H,37,51)(H,38,48)(H,39,49)(H,44,45)(H,46,47)/t17-,18-,19-,20-,26-/m0/s1
• InChIKey: HRUDWNOTNPNCTH-SPBBOQDASA-N
• XLogP: -4.37
• TPSA: 338.62 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	741.80
LogP ≤ 5	-4.37
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 25151270) is (3S)-3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)CN)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)C(C)C.

What is the InChIKey of (3S)-3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is HRUDWNOTNPNCTH-SPBBOQDASA-N. The full InChI is InChI=1S/C31H51N9O12/c1-15(2)10-18(38-27(48)19(11-24(44)45)36-23(43)13-34-22(42)12-32)28(49)39-26(16(3)4)30(51)37-17(7-8-21(33)41)31(52)40-9-5-6-20(40)29(50)35-14-25(46)47/h15-20,26H,5-14,32H2,1-4H3,(H2,33,41)(H,34,42)(H,35,50)(H,36,43)(H,37,51)(H,38,48)(H,39,49)(H,44,45)(H,46,47)/t17-,18-,19-,20-,26-/m0/s1.

What are the key properties of (3S)-3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 741.80 g/mol, XLogP of -4.37, 22 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 25151270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).