(4S)-4-acetamido-5-[[(2S)-1-[[1-[[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxobutan-2-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]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]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C57H84N14O17 — CID 59897567

About (4S)-4-acetamido-5-[[(2S)-1-[[1-[[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxobutan-2-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]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]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-acetamido-5-[[(2S)-1-[[1-[[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxobutan-2-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]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]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 59897567) has the molecular formula C57H84N14O17 and a molecular weight of 1237.38 g/mol. Its IUPAC name is (4S)-4-acetamido-5-[[(2S)-1-[[1-[[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxobutan-2-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]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]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-acetamido-5-[[(2S)-1-[[1-[[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxobutan-2-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]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]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 59897567
• Molecular Formula: C57H84N14O17
• Molecular Weight: 1237.38 g/mol
• Exact Mass: 1236.61
• IUPAC Name: (4S)-4-acetamido-5-[[(2S)-1-[[1-[[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxobutan-2-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]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]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)C(C)C)C(=O)C(=O)NCC(=O)NCC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)N[C@@H](CC)C(N)=O
• InChI: InChI=1S/C57H84N14O17/c1-9-12-36(48(79)56(87)61-26-42(73)60-27-43(74)64-40(24-34-25-59-28-62-34)53(84)68-39(23-33-16-14-31(7)15-17-33)52(83)65-35(10-2)49(58)80)66-54(85)41-13-11-22-71(41)57(88)47(30(5)6)70-55(86)46(29(3)4)69-51(82)38(19-21-45(77)78)67-50(81)37(63-32(8)72)18-20-44(75)76/h14-17,25,28-30,35-41,46-47H,9-13,18-24,26-27H2,1-8H3,(H2,58,80)(H,59,62)(H,60,73)(H,61,87)(H,63,72)(H,64,74)(H,65,83)(H,66,85)(H,67,81)(H,68,84)(H,69,82)(H,70,86)(H,75,76)(H,77,78)/t35-,36-,37-,38-,39-,40+,41-,46?,47-/m0/s1
• InChIKey: SNDGCRWXVLPKEW-AXADEOACSA-N
• XLogP: -3.07
• TPSA: 474.75 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 16
• Rotatable Bonds: 37
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1237.38
LogP ≤ 5	-3.07
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-acetamido-5-[[(2S)-1-[[1-[[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxobutan-2-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]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]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-acetamido-5-[[(2S)-1-[[1-[[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxobutan-2-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]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]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 59897567) is (4S)-4-acetamido-5-[[(2S)-1-[[1-[[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxobutan-2-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]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]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-acetamido-5-[[(2S)-1-[[1-[[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxobutan-2-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]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]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-acetamido-5-[[(2S)-1-[[1-[[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxobutan-2-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]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]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)C(C)C)C(=O)C(=O)NCC(=O)NCC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)N[C@@H](CC)C(N)=O.

What is the InChIKey of (4S)-4-acetamido-5-[[(2S)-1-[[1-[[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxobutan-2-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]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]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is SNDGCRWXVLPKEW-AXADEOACSA-N. The full InChI is InChI=1S/C57H84N14O17/c1-9-12-36(48(79)56(87)61-26-42(73)60-27-43(74)64-40(24-34-25-59-28-62-34)53(84)68-39(23-33-16-14-31(7)15-17-33)52(83)65-35(10-2)49(58)80)66-54(85)41-13-11-22-71(41)57(88)47(30(5)6)70-55(86)46(29(3)4)69-51(82)38(19-21-45(77)78)67-50(81)37(63-32(8)72)18-20-44(75)76/h14-17,25,28-30,35-41,46-47H,9-13,18-24,26-27H2,1-8H3,(H2,58,80)(H,59,62)(H,60,73)(H,61,87)(H,63,72)(H,64,74)(H,65,83)(H,66,85)(H,67,81)(H,68,84)(H,69,82)(H,70,86)(H,75,76)(H,77,78)/t35-,36-,37-,38-,39-,40+,41-,46?,47-/m0/s1.

What are the key properties of (4S)-4-acetamido-5-[[(2S)-1-[[1-[[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxobutan-2-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]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]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-acetamido-5-[[(2S)-1-[[1-[[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxobutan-2-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]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]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1237.38 g/mol, XLogP of -3.07, 37 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-acetamido-5-[[(2S)-1-[[1-[[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxobutan-2-yl]amino]-3-(4-methylphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]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]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 59897567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).