(2S)-N-[1-[2-[(5-acetamido-2-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-5-oxo-2-[(5-sulfamoylfuran-3-carbonyl)amino]hexanediamide

C32H41N7O10S — CID 166455348

About (2S)-N-[1-[2-[(5-acetamido-2-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-5-oxo-2-[(5-sulfamoylfuran-3-carbonyl)amino]hexanediamide

(2S)-N-[1-[2-[(5-acetamido-2-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-5-oxo-2-[(5-sulfamoylfuran-3-carbonyl)amino]hexanediamide (PubChem CID 166455348) has the molecular formula C32H41N7O10S and a molecular weight of 715.79 g/mol. Its IUPAC name is (2S)-N-[1-[2-[(5-acetamido-2-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-5-oxo-2-[(5-sulfamoylfuran-3-carbonyl)amino]hexanediamide.

Molecular Properties

• Compound Name: (2S)-N-[1-[2-[(5-acetamido-2-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-5-oxo-2-[(5-sulfamoylfuran-3-carbonyl)amino]hexanediamide
• PubChem CID: 166455348
• Molecular Formula: C32H41N7O10S
• Molecular Weight: 715.79 g/mol
• Exact Mass: 715.26
• IUPAC Name: (2S)-N-[1-[2-[(5-acetamido-2-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-5-oxo-2-[(5-sulfamoylfuran-3-carbonyl)amino]hexanediamide
• SMILES: CCNC(=O)C(=O)CC[C@H](NC(=O)c1coc(S(N)(=O)=O)c1)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC2CC(NC(C)=O)(C4)C3)c1=O
• InChI: InChI=1S/C32H41N7O10S/c1-3-34-30(45)24(41)7-6-22(35-28(43)21-11-26(49-16-21)50(33,47)48)29(44)36-23-5-4-8-39(31(23)46)15-25(42)37-27-19-9-18-10-20(27)14-32(12-18,13-19)38-17(2)40/h4-5,8,11,16,18-20,22,27H,3,6-7,9-10,12-15H2,1-2H3,(H,34,45)(H,35,43)(H,36,44)(H,37,42)(H,38,40)(H2,33,47,48)/t18?,19?,20?,22-,27?,32?/m0/s1
• InChIKey: IGNIWPZZZHKVHF-CIPLWRHNSA-N
• XLogP: -0.49
• TPSA: 257.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	715.79
LogP ≤ 5	-0.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[2-[(5-acetamido-2-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-5-oxo-2-[(5-sulfamoylfuran-3-carbonyl)amino]hexanediamide?

The IUPAC name of (2S)-N-[1-[2-[(5-acetamido-2-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-5-oxo-2-[(5-sulfamoylfuran-3-carbonyl)amino]hexanediamide (CID 166455348) is (2S)-N-[1-[2-[(5-acetamido-2-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-5-oxo-2-[(5-sulfamoylfuran-3-carbonyl)amino]hexanediamide.

What is the SMILES notation for (2S)-N-[1-[2-[(5-acetamido-2-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-5-oxo-2-[(5-sulfamoylfuran-3-carbonyl)amino]hexanediamide?

The canonical SMILES for (2S)-N-[1-[2-[(5-acetamido-2-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-5-oxo-2-[(5-sulfamoylfuran-3-carbonyl)amino]hexanediamide is CCNC(=O)C(=O)CC[C@H](NC(=O)c1coc(S(N)(=O)=O)c1)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC2CC(NC(C)=O)(C4)C3)c1=O.

What is the InChIKey of (2S)-N-[1-[2-[(5-acetamido-2-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-5-oxo-2-[(5-sulfamoylfuran-3-carbonyl)amino]hexanediamide?

The InChIKey is IGNIWPZZZHKVHF-CIPLWRHNSA-N. The full InChI is InChI=1S/C32H41N7O10S/c1-3-34-30(45)24(41)7-6-22(35-28(43)21-11-26(49-16-21)50(33,47)48)29(44)36-23-5-4-8-39(31(23)46)15-25(42)37-27-19-9-18-10-20(27)14-32(12-18,13-19)38-17(2)40/h4-5,8,11,16,18-20,22,27H,3,6-7,9-10,12-15H2,1-2H3,(H,34,45)(H,35,43)(H,36,44)(H,37,42)(H,38,40)(H2,33,47,48)/t18?,19?,20?,22-,27?,32?/m0/s1.

What are the key properties of (2S)-N-[1-[2-[(5-acetamido-2-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-5-oxo-2-[(5-sulfamoylfuran-3-carbonyl)amino]hexanediamide?

(2S)-N-[1-[2-[(5-acetamido-2-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-5-oxo-2-[(5-sulfamoylfuran-3-carbonyl)amino]hexanediamide has a molecular weight of 715.79 g/mol, XLogP of -0.49, 14 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-[2-[(5-acetamido-2-adamantyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]-N'-ethyl-5-oxo-2-[(5-sulfamoylfuran-3-carbonyl)amino]hexanediamide is sourced from PubChem (CID 166455348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).