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

C29H33N5O8 — CID 172962215

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

(2S)-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-2-[(3-methoxy-1H-indole-2-carbonyl)amino]acetic acid (PubChem CID 172962215) has the molecular formula C29H33N5O8 and a molecular weight of 579.61 g/mol. Its IUPAC name is (2S)-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-2-[(3-methoxy-1H-indole-2-carbonyl)amino]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-2-[(3-methoxy-1H-indole-2-carbonyl)amino]acetic acid
• PubChem CID: 172962215
• Molecular Formula: C29H33N5O8
• Molecular Weight: 579.61 g/mol
• Exact Mass: 579.23
• IUPAC Name: (2S)-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-2-[(3-methoxy-1H-indole-2-carbonyl)amino]acetic acid
• SMILES: COc1c(C(=O)NC(OC2CCN(C(=O)C(C)CC(=O)c3ccc(/C(N)=N/O)cc3)CC2)C(=O)O)[nH]c2ccccc12
• InChI: InChI=1S/C29H33N5O8/c1-16(15-22(35)17-7-9-18(10-8-17)25(30)33-40)28(37)34-13-11-19(12-14-34)42-27(29(38)39)32-26(36)23-24(41-2)20-5-3-4-6-21(20)31-23/h3-10,16,19,27,31,40H,11-15H2,1-2H3,(H2,30,33)(H,32,36)(H,38,39)
• InChIKey: OASVZJQZUJXWBM-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 196.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.61
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-2-[(3-methoxy-1H-indole-2-carbonyl)amino]acetic acid?

The IUPAC name of (2S)-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-2-[(3-methoxy-1H-indole-2-carbonyl)amino]acetic acid (CID 172962215) is (2S)-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-2-[(3-methoxy-1H-indole-2-carbonyl)amino]acetic acid.

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

The canonical SMILES for (2S)-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-2-[(3-methoxy-1H-indole-2-carbonyl)amino]acetic acid is COc1c(C(=O)NC(OC2CCN(C(=O)C(C)CC(=O)c3ccc(/C(N)=N/O)cc3)CC2)C(=O)O)[nH]c2ccccc12.

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

The InChIKey is OASVZJQZUJXWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O8/c1-16(15-22(35)17-7-9-18(10-8-17)25(30)33-40)28(37)34-13-11-19(12-14-34)42-27(29(38)39)32-26(36)23-24(41-2)20-5-3-4-6-21(20)31-23/h3-10,16,19,27,31,40H,11-15H2,1-2H3,(H2,30,33)(H,32,36)(H,38,39).

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

(2S)-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-2-[(3-methoxy-1H-indole-2-carbonyl)amino]acetic acid has a molecular weight of 579.61 g/mol, XLogP of 2.33, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[1-[4-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methyl-4-oxobutanoyl]piperidin-4-yl]oxy-2-[(3-methoxy-1H-indole-2-carbonyl)amino]acetic acid is sourced from PubChem (CID 172962215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).