(3S)-4-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S,3R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid

C36H51N13O14 — CID 11846954

About (3S)-4-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S,3R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S,3R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid (PubChem CID 11846954) has the molecular formula C36H51N13O14 and a molecular weight of 889.88 g/mol. Its IUPAC name is (3S)-4-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S,3R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S,3R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 11846954
• Molecular Formula: C36H51N13O14
• Molecular Weight: 889.88 g/mol
• Exact Mass: 889.37
• IUPAC Name: (3S)-4-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S,3R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
• SMILES: C[C@@H](O)[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C36H51N13O14/c1-16(51)29(49-31(58)19(37)8-18-12-41-15-43-18)36(63)48-23(11-28(55)56)34(61)46-21(9-25(38)52)32(59)42-13-27(54)44-24(14-50)35(62)47-22(10-26(39)53)33(60)45-20(30(40)57)7-17-5-3-2-4-6-17/h2-6,12,15-16,19-24,29,50-51H,7-11,13-14,37H2,1H3,(H2,38,52)(H2,39,53)(H2,40,57)(H,41,43)(H,42,59)(H,44,54)(H,45,60)(H,46,61)(H,47,62)(H,48,63)(H,49,58)(H,55,56)/t16-,19+,20+,21+,22+,23+,24+,29+/m1/s1
• InChIKey: JFCNJVBJNBMHMO-MRLJCRNLSA-N
• XLogP: -8.37
• TPSA: 465.43 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.88
LogP ≤ 5	-8.37
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S,3R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S,3R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid (CID 11846954) is (3S)-4-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S,3R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S,3R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S,3R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid is C[C@@H](O)[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.

What is the InChIKey of (3S)-4-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S,3R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid?

The InChIKey is JFCNJVBJNBMHMO-MRLJCRNLSA-N. The full InChI is InChI=1S/C36H51N13O14/c1-16(51)29(49-31(58)19(37)8-18-12-41-15-43-18)36(63)48-23(11-28(55)56)34(61)46-21(9-25(38)52)32(59)42-13-27(54)44-24(14-50)35(62)47-22(10-26(39)53)33(60)45-20(30(40)57)7-17-5-3-2-4-6-17/h2-6,12,15-16,19-24,29,50-51H,7-11,13-14,37H2,1H3,(H2,38,52)(H2,39,53)(H2,40,57)(H,41,43)(H,42,59)(H,44,54)(H,45,60)(H,46,61)(H,47,62)(H,48,63)(H,49,58)(H,55,56)/t16-,19+,20+,21+,22+,23+,24+,29+/m1/s1.

What are the key properties of (3S)-4-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S,3R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid?

(3S)-4-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S,3R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid has a molecular weight of 889.88 g/mol, XLogP of -8.37, 27 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S,3R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 11846954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).