(2S)-2-[[(2S,4R)-1-[(2S)-2-acetamido-3-(2,4-dinitroanilino)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(2S,3R)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide

C58H79N19O17 — CID 175782892

About (2S)-2-[[(2S,4R)-1-[(2S)-2-acetamido-3-(2,4-dinitroanilino)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(2S,3R)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide

(2S)-2-[[(2S,4R)-1-[(2S)-2-acetamido-3-(2,4-dinitroanilino)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(2S,3R)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide (PubChem CID 175782892) has the molecular formula C58H79N19O17 and a molecular weight of 1314.39 g/mol. Its IUPAC name is (2S)-2-[[(2S,4R)-1-[(2S)-2-acetamido-3-(2,4-dinitroanilino)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(2S,3R)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,4R)-1-[(2S)-2-acetamido-3-(2,4-dinitroanilino)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(2S,3R)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide
• PubChem CID: 175782892
• Molecular Formula: C58H79N19O17
• Molecular Weight: 1314.39 g/mol
• Exact Mass: 1313.59
• IUPAC Name: (2S)-2-[[(2S,4R)-1-[(2S)-2-acetamido-3-(2,4-dinitroanilino)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(2S,3R)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide
• SMILES: C/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
• InChI: InChI=1S/C58H79N19O17/c1-29(2)20-41(51(84)67-39(16-11-19-63-57(61)62-5)50(83)68-40(49(60)82)22-33-26-64-37-15-10-9-14-36(33)37)71-58(90)74-73-53(86)42(21-32-12-7-6-8-13-32)70-55(88)48(30(3)78)72-52(85)43(25-47(59)81)69-54(87)46-24-35(80)28-75(46)56(89)44(66-31(4)79)27-65-38-18-17-34(76(91)92)23-45(38)77(93)94/h6-10,12-15,17-18,23,26,29-30,35,39-44,46,48,64-65,78,80H,11,16,19-22,24-25,27-28H2,1-5H3,(H2,59,81)(H2,60,82)(H,66,79)(H,67,84)(H,68,83)(H,69,87)(H,70,88)(H,72,85)(H,73,86)(H3,61,62,63)(H2,71,74,90)/t30-,35-,39+,40+,41+,42+,43+,44+,46+,48+/m1/s1
• InChIKey: BEJOVFBVASKUNP-BMANLHDDSA-N
• XLogP: -3.43
• TPSA: 556.29 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 19
• Rotatable Bonds: 33
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1314.39
LogP ≤ 5	-3.43
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,4R)-1-[(2S)-2-acetamido-3-(2,4-dinitroanilino)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(2S,3R)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide?

The IUPAC name of (2S)-2-[[(2S,4R)-1-[(2S)-2-acetamido-3-(2,4-dinitroanilino)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(2S,3R)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide (CID 175782892) is (2S)-2-[[(2S,4R)-1-[(2S)-2-acetamido-3-(2,4-dinitroanilino)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(2S,3R)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide.

What is the SMILES notation for (2S)-2-[[(2S,4R)-1-[(2S)-2-acetamido-3-(2,4-dinitroanilino)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(2S,3R)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide?

The canonical SMILES for (2S)-2-[[(2S,4R)-1-[(2S)-2-acetamido-3-(2,4-dinitroanilino)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(2S,3R)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide is C/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O.

What is the InChIKey of (2S)-2-[[(2S,4R)-1-[(2S)-2-acetamido-3-(2,4-dinitroanilino)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(2S,3R)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide?

The InChIKey is BEJOVFBVASKUNP-BMANLHDDSA-N. The full InChI is InChI=1S/C58H79N19O17/c1-29(2)20-41(51(84)67-39(16-11-19-63-57(61)62-5)50(83)68-40(49(60)82)22-33-26-64-37-15-10-9-14-36(33)37)71-58(90)74-73-53(86)42(21-32-12-7-6-8-13-32)70-55(88)48(30(3)78)72-52(85)43(25-47(59)81)69-54(87)46-24-35(80)28-75(46)56(89)44(66-31(4)79)27-65-38-18-17-34(76(91)92)23-45(38)77(93)94/h6-10,12-15,17-18,23,26,29-30,35,39-44,46,48,64-65,78,80H,11,16,19-22,24-25,27-28H2,1-5H3,(H2,59,81)(H2,60,82)(H,66,79)(H,67,84)(H,68,83)(H,69,87)(H,70,88)(H,72,85)(H,73,86)(H3,61,62,63)(H2,71,74,90)/t30-,35-,39+,40+,41+,42+,43+,44+,46+,48+/m1/s1.

What are the key properties of (2S)-2-[[(2S,4R)-1-[(2S)-2-acetamido-3-(2,4-dinitroanilino)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(2S,3R)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide?

(2S)-2-[[(2S,4R)-1-[(2S)-2-acetamido-3-(2,4-dinitroanilino)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(2S,3R)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide has a molecular weight of 1314.39 g/mol, XLogP of -3.43, 33 rotatable bonds, 17 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,4R)-1-[(2S)-2-acetamido-3-(2,4-dinitroanilino)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(2S,3R)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide is sourced from PubChem (CID 175782892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).