(2S)-2-[1-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxy-2-[(3-methoxy-3H-indole-2-carbonyl)amino]acetic acid

C28H32N6O8 — CID 164704831

About (2S)-2-[1-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxy-2-[(3-methoxy-3H-indole-2-carbonyl)amino]acetic acid

(2S)-2-[1-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxy-2-[(3-methoxy-3H-indole-2-carbonyl)amino]acetic acid (PubChem CID 164704831) has the molecular formula C28H32N6O8 and a molecular weight of 580.60 g/mol. Its IUPAC name is (2S)-2-[1-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxy-2-[(3-methoxy-3H-indole-2-carbonyl)amino]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[1-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxy-2-[(3-methoxy-3H-indole-2-carbonyl)amino]acetic acid
• PubChem CID: 164704831
• Molecular Formula: C28H32N6O8
• Molecular Weight: 580.60 g/mol
• Exact Mass: 580.23
• IUPAC Name: (2S)-2-[1-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxy-2-[(3-methoxy-3H-indole-2-carbonyl)amino]acetic acid
• SMILES: COC1C(C(=O)NC(OC2CCN(C(=O)C(C)NC(=O)c3ccc(/C(N)=N/O)cc3)CC2)C(=O)O)=Nc2ccccc21
• InChI: InChI=1S/C28H32N6O8/c1-15(30-24(35)17-9-7-16(8-10-17)23(29)33-40)27(37)34-13-11-18(12-14-34)42-26(28(38)39)32-25(36)21-22(41-2)19-5-3-4-6-20(19)31-21/h3-10,15,18,22,26,40H,11-14H2,1-2H3,(H2,29,33)(H,30,35)(H,32,36)(H,38,39)
• InChIKey: UXXQPXPEWLSKFK-UHFFFAOYSA-N
• XLogP: 0.91
• TPSA: 205.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.60
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxy-2-[(3-methoxy-3H-indole-2-carbonyl)amino]acetic acid?

The IUPAC name of (2S)-2-[1-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxy-2-[(3-methoxy-3H-indole-2-carbonyl)amino]acetic acid (CID 164704831) is (2S)-2-[1-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxy-2-[(3-methoxy-3H-indole-2-carbonyl)amino]acetic acid.

What is the SMILES notation for (2S)-2-[1-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxy-2-[(3-methoxy-3H-indole-2-carbonyl)amino]acetic acid?

The canonical SMILES for (2S)-2-[1-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxy-2-[(3-methoxy-3H-indole-2-carbonyl)amino]acetic acid is COC1C(C(=O)NC(OC2CCN(C(=O)C(C)NC(=O)c3ccc(/C(N)=N/O)cc3)CC2)C(=O)O)=Nc2ccccc21.

What is the InChIKey of (2S)-2-[1-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxy-2-[(3-methoxy-3H-indole-2-carbonyl)amino]acetic acid?

The InChIKey is UXXQPXPEWLSKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O8/c1-15(30-24(35)17-9-7-16(8-10-17)23(29)33-40)27(37)34-13-11-18(12-14-34)42-26(28(38)39)32-25(36)21-22(41-2)19-5-3-4-6-20(19)31-21/h3-10,15,18,22,26,40H,11-14H2,1-2H3,(H2,29,33)(H,30,35)(H,32,36)(H,38,39).

What are the key properties of (2S)-2-[1-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxy-2-[(3-methoxy-3H-indole-2-carbonyl)amino]acetic acid?

(2S)-2-[1-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxy-2-[(3-methoxy-3H-indole-2-carbonyl)amino]acetic acid has a molecular weight of 580.60 g/mol, XLogP of 0.91, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[1-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]propanoyl]piperidin-4-yl]oxy-2-[(3-methoxy-3H-indole-2-carbonyl)amino]acetic acid is sourced from PubChem (CID 164704831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).