(3S)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutanoic acid

C117H181N27O42 — CID 159591541

About (3S)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutanoic acid (PubChem CID 159591541) has the molecular formula C117H181N27O42 and a molecular weight of 2637.88 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutanoic acid
• PubChem CID: 159591541
• Molecular Formula: C117H181N27O42
• Molecular Weight: 2637.88 g/mol
• Exact Mass: 2636.29
• IUPAC Name: (3S)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutanoic acid
• SMILES: CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCCOCCOCCN=[N+]=[N-].CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)NCCOCCOCCN=[N+]=[N-].CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)NCCOCCOCCN=[N+]=[N-].COCCOCCNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O.COCCOCCNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O.COCCOCCNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(C)=O
• InChI: InChI=1S/2C21H30N6O7.2C20H29N3O7.C18H32N6O7.C17H31N3O7/c2*1-15(28)25-17(13-16-5-3-2-4-6-16)21(32)26-18(14-19(29)30)20(31)23-7-9-33-11-12-34-10-8-24-27-22;2*1-14(24)22-16(12-15-6-4-3-5-7-15)20(28)23-17(13-18(25)26)19(27)21-8-9-30-11-10-29-2;1-12(2)10-14(22-13(3)25)18(29)23-15(11-16(26)27)17(28)20-4-6-30-8-9-31-7-5-21-24-19;1-11(2)9-13(19-12(3)21)17(25)20-14(10-15(22)23)16(24)18-5-6-27-8-7-26-4/h2*2-6,17-18H,7-14H2,1H3,(H,23,31)(H,25,28)(H,26,32)(H,29,30);2*3-7,16-17H,8-13H2,1-2H3,(H,21,27)(H,22,24)(H,23,28)(H,25,26);12,14-15H,4-11H2,1-3H3,(H,20,28)(H,22,25)(H,23,29)(H,26,27);11,13-14H,5-10H2,1-4H3,(H,18,24)(H,19,21)(H,20,25)(H,22,23)/t17-,18+;17-,18-;16-,17+;16-,17-;14-,15-;13-,14-/m101000/s1
• InChIKey: MKHPEONKXBOKEA-SUOTVKRDSA-N
• XLogP: -1.52
• TPSA: 1004.64 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 39
• Rotatable Bonds: 93
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2637.88
LogP ≤ 5	-1.52
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutanoic acid (CID 159591541) is (3S)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutanoic acid is CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCCOCCOCCN=[N+]=[N-].CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)NCCOCCOCCN=[N+]=[N-].CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)NCCOCCOCCN=[N+]=[N-].COCCOCCNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O.COCCOCCNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O.COCCOCCNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(C)=O.

What is the InChIKey of (3S)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutanoic acid?

The InChIKey is MKHPEONKXBOKEA-SUOTVKRDSA-N. The full InChI is InChI=1S/2C21H30N6O7.2C20H29N3O7.C18H32N6O7.C17H31N3O7/c2*1-15(28)25-17(13-16-5-3-2-4-6-16)21(32)26-18(14-19(29)30)20(31)23-7-9-33-11-12-34-10-8-24-27-22;2*1-14(24)22-16(12-15-6-4-3-5-7-15)20(28)23-17(13-18(25)26)19(27)21-8-9-30-11-10-29-2;1-12(2)10-14(22-13(3)25)18(29)23-15(11-16(26)27)17(28)20-4-6-30-8-9-31-7-5-21-24-19;1-11(2)9-13(19-12(3)21)17(25)20-14(10-15(22)23)16(24)18-5-6-27-8-7-26-4/h2*2-6,17-18H,7-14H2,1H3,(H,23,31)(H,25,28)(H,26,32)(H,29,30);2*3-7,16-17H,8-13H2,1-2H3,(H,21,27)(H,22,24)(H,23,28)(H,25,26);12,14-15H,4-11H2,1-3H3,(H,20,28)(H,22,25)(H,23,29)(H,26,27);11,13-14H,5-10H2,1-4H3,(H,18,24)(H,19,21)(H,20,25)(H,22,23)/t17-,18+;17-,18-;16-,17+;16-,17-;14-,15-;13-,14-/m101000/s1.

What are the key properties of (3S)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutanoic acid has a molecular weight of 2637.88 g/mol, XLogP of -1.52, 93 rotatable bonds, 24 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutanoic acid;(3S)-3-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 159591541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).