(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[2-[[(3R)-1-[[2-[[1-[[1-[[(2R)-1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C57H84N14O20S — CID 10285499

About (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[2-[[(3R)-1-[[2-[[1-[[1-[[(2R)-1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[2-[[(3R)-1-[[2-[[1-[[1-[[(2R)-1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 10285499) has the molecular formula C57H84N14O20S and a molecular weight of 1317.44 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[2-[[(3R)-1-[[2-[[1-[[1-[[(2R)-1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[2-[[(3R)-1-[[2-[[1-[[1-[[(2R)-1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 10285499
• Molecular Formula: C57H84N14O20S
• Molecular Weight: 1317.44 g/mol
• Exact Mass: 1316.57
• IUPAC Name: (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[2-[[(3R)-1-[[2-[[1-[[1-[[(2R)-1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCC[C@@H](NC(=O)C1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(C)C)C(C)C)C(=O)C(=O)NCC(=O)NC(CCS(C)=O)C(=O)NC(Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NC(CO)C(N)=O
• InChI: InChI=1S/C57H84N14O20S/c1-8-10-34(64-54(87)41-11-9-19-71(41)57(90)46(29(4)5)70-55(88)45(28(2)3)69-50(83)35(16-17-43(76)77)65-53(86)39(23-44(78)79)62-30(6)73)47(80)56(89)60-25-42(75)63-36(18-20-92(7)91)49(82)67-38(22-32-24-59-27-61-32)52(85)66-37(21-31-12-14-33(74)15-13-31)51(84)68-40(26-72)48(58)81/h12-15,24,27-29,34-41,45-46,72,74H,8-11,16-23,25-26H2,1-7H3,(H2,58,81)(H,59,61)(H,60,89)(H,62,73)(H,63,75)(H,64,87)(H,65,86)(H,66,85)(H,67,82)(H,68,84)(H,69,83)(H,70,88)(H,76,77)(H,78,79)/t34-,35+,36?,37-,38?,39+,40?,41?,45+,46+,92?/m1/s1
• InChIKey: WIHDSZRAEGEZCD-HCTSMOKJSA-N
• XLogP: -5.34
• TPSA: 532.28 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 19
• Rotatable Bonds: 39
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1317.44
LogP ≤ 5	-5.34
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[2-[[(3R)-1-[[2-[[1-[[1-[[(2R)-1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[2-[[(3R)-1-[[2-[[1-[[1-[[(2R)-1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 10285499) is (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[2-[[(3R)-1-[[2-[[1-[[1-[[(2R)-1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[2-[[(3R)-1-[[2-[[1-[[1-[[(2R)-1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[2-[[(3R)-1-[[2-[[1-[[1-[[(2R)-1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CCC[C@@H](NC(=O)C1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(C)C)C(C)C)C(=O)C(=O)NCC(=O)NC(CCS(C)=O)C(=O)NC(Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NC(CO)C(N)=O.

What is the InChIKey of (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[2-[[(3R)-1-[[2-[[1-[[1-[[(2R)-1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is WIHDSZRAEGEZCD-HCTSMOKJSA-N. The full InChI is InChI=1S/C57H84N14O20S/c1-8-10-34(64-54(87)41-11-9-19-71(41)57(90)46(29(4)5)70-55(88)45(28(2)3)69-50(83)35(16-17-43(76)77)65-53(86)39(23-44(78)79)62-30(6)73)47(80)56(89)60-25-42(75)63-36(18-20-92(7)91)49(82)67-38(22-32-24-59-27-61-32)52(85)66-37(21-31-12-14-33(74)15-13-31)51(84)68-40(26-72)48(58)81/h12-15,24,27-29,34-41,45-46,72,74H,8-11,16-23,25-26H2,1-7H3,(H2,58,81)(H,59,61)(H,60,89)(H,62,73)(H,63,75)(H,64,87)(H,65,86)(H,66,85)(H,67,82)(H,68,84)(H,69,83)(H,70,88)(H,76,77)(H,78,79)/t34-,35+,36?,37-,38?,39+,40?,41?,45+,46+,92?/m1/s1.

What are the key properties of (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[2-[[(3R)-1-[[2-[[1-[[1-[[(2R)-1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[2-[[(3R)-1-[[2-[[1-[[1-[[(2R)-1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1317.44 g/mol, XLogP of -5.34, 39 rotatable bonds, 16 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[2-[[(3R)-1-[[2-[[1-[[1-[[(2R)-1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methylsulfinyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10285499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).