5-[[1-[[4-amino-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[4-carboxy-2-[(3-carboxy-2-formamidopropanoyl)amino]butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid

C64H97N17O22S — CID 146161036

About 5-[[1-[[4-amino-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[4-carboxy-2-[(3-carboxy-2-formamidopropanoyl)amino]butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid

5-[[1-[[4-amino-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[4-carboxy-2-[(3-carboxy-2-formamidopropanoyl)amino]butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid (PubChem CID 146161036) has the molecular formula C64H97N17O22S and a molecular weight of 1488.64 g/mol. Its IUPAC name is 5-[[1-[[4-amino-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[4-carboxy-2-[(3-carboxy-2-formamidopropanoyl)amino]butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[1-[[4-amino-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[4-carboxy-2-[(3-carboxy-2-formamidopropanoyl)amino]butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 146161036
• Molecular Formula: C64H97N17O22S
• Molecular Weight: 1488.64 g/mol
• Exact Mass: 1487.67
• IUPAC Name: 5-[[1-[[4-amino-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[4-carboxy-2-[(3-carboxy-2-formamidopropanoyl)amino]butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
• SMILES: CCC(C)C(NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC=O)C(=O)NC(CCSC)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(N)=O)C(=O)NC(C(N)=O)C(C)C
• InChI: InChI=1S/C64H97N17O22S/c1-8-33(6)52(64(103)74-39(20-21-104-7)57(96)71-37(15-18-48(86)87)55(94)77-43(24-35-27-68-29-69-35)61(100)78-44(25-47(66)85)62(101)80-51(32(4)5)53(67)92)81-63(102)45(28-82)79-56(95)36(14-17-46(65)84)73-60(99)42(23-34-12-10-9-11-13-34)76-59(98)41(22-31(2)3)75-54(93)38(16-19-49(88)89)72-58(97)40(70-30-83)26-50(90)91/h9-13,27,29-33,36-45,51-52,82H,8,14-26,28H2,1-7H3,(H2,65,84)(H2,66,85)(H2,67,92)(H,68,69)(H,70,83)(H,71,96)(H,72,97)(H,73,99)(H,74,103)(H,75,93)(H,76,98)(H,77,94)(H,78,100)(H,79,95)(H,80,101)(H,81,102)(H,86,87)(H,88,89)(H,90,91)
• InChIKey: UATFLBXTRIVZLW-UHFFFAOYSA-N
• XLogP: -6.03
• TPSA: 639.28 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 21
• Rotatable Bonds: 51
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1488.64
LogP ≤ 5	-6.03
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[[4-amino-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[4-carboxy-2-[(3-carboxy-2-formamidopropanoyl)amino]butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[1-[[4-amino-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[4-carboxy-2-[(3-carboxy-2-formamidopropanoyl)amino]butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid (CID 146161036) is 5-[[1-[[4-amino-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[4-carboxy-2-[(3-carboxy-2-formamidopropanoyl)amino]butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[1-[[4-amino-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[4-carboxy-2-[(3-carboxy-2-formamidopropanoyl)amino]butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[1-[[4-amino-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[4-carboxy-2-[(3-carboxy-2-formamidopropanoyl)amino]butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid is CCC(C)C(NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC=O)C(=O)NC(CCSC)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC(N)=O)C(=O)NC(C(N)=O)C(C)C.

What is the InChIKey of 5-[[1-[[4-amino-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[4-carboxy-2-[(3-carboxy-2-formamidopropanoyl)amino]butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid?

The InChIKey is UATFLBXTRIVZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H97N17O22S/c1-8-33(6)52(64(103)74-39(20-21-104-7)57(96)71-37(15-18-48(86)87)55(94)77-43(24-35-27-68-29-69-35)61(100)78-44(25-47(66)85)62(101)80-51(32(4)5)53(67)92)81-63(102)45(28-82)79-56(95)36(14-17-46(65)84)73-60(99)42(23-34-12-10-9-11-13-34)76-59(98)41(22-31(2)3)75-54(93)38(16-19-49(88)89)72-58(97)40(70-30-83)26-50(90)91/h9-13,27,29-33,36-45,51-52,82H,8,14-26,28H2,1-7H3,(H2,65,84)(H2,66,85)(H2,67,92)(H,68,69)(H,70,83)(H,71,96)(H,72,97)(H,73,99)(H,74,103)(H,75,93)(H,76,98)(H,77,94)(H,78,100)(H,79,95)(H,80,101)(H,81,102)(H,86,87)(H,88,89)(H,90,91).

What are the key properties of 5-[[1-[[4-amino-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[4-carboxy-2-[(3-carboxy-2-formamidopropanoyl)amino]butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid?

5-[[1-[[4-amino-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[4-carboxy-2-[(3-carboxy-2-formamidopropanoyl)amino]butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1488.64 g/mol, XLogP of -6.03, 51 rotatable bonds, 20 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[[4-amino-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[4-carboxy-2-[(3-carboxy-2-formamidopropanoyl)amino]butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 146161036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).