(2S,3R)-2-methoxycarbonyl-3-[[2-[(4-octyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-4-oxoazetidine-1-sulfonic acid

C24H33N5O10S2 — CID 57050058

About (2S,3R)-2-methoxycarbonyl-3-[[2-[(4-octyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-4-oxoazetidine-1-sulfonic acid

(2S,3R)-2-methoxycarbonyl-3-[[2-[(4-octyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-4-oxoazetidine-1-sulfonic acid (PubChem CID 57050058) has the molecular formula C24H33N5O10S2 and a molecular weight of 615.69 g/mol. Its IUPAC name is (2S,3R)-2-methoxycarbonyl-3-[[2-[(4-octyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-methoxycarbonyl-3-[[2-[(4-octyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-4-oxoazetidine-1-sulfonic acid
• PubChem CID: 57050058
• Molecular Formula: C24H33N5O10S2
• Molecular Weight: 615.69 g/mol
• Exact Mass: 615.17
• IUPAC Name: (2S,3R)-2-methoxycarbonyl-3-[[2-[(4-octyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-4-oxoazetidine-1-sulfonic acid
• SMILES: CCCCCCCCN1CCN(C(=O)NC(C(=O)N[C@H]2C(=O)N(S(=O)(=O)O)[C@@H]2C(=O)OC)c2cccs2)C(=O)C1=O
• InChI: InChI=1S/C24H33N5O10S2/c1-3-4-5-6-7-8-11-27-12-13-28(22(33)21(27)32)24(35)26-16(15-10-9-14-40-15)19(30)25-17-18(23(34)39-2)29(20(17)31)41(36,37)38/h9-10,14,16-18H,3-8,11-13H2,1-2H3,(H,25,30)(H,26,35)(H,36,37,38)/t16?,17-,18+/m1/s1
• InChIKey: RUSAINFKUMTMSV-RWZMTBSZSA-N
• XLogP: 0.20
• TPSA: 199.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.69
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-methoxycarbonyl-3-[[2-[(4-octyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-4-oxoazetidine-1-sulfonic acid?

The IUPAC name of (2S,3R)-2-methoxycarbonyl-3-[[2-[(4-octyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-4-oxoazetidine-1-sulfonic acid (CID 57050058) is (2S,3R)-2-methoxycarbonyl-3-[[2-[(4-octyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-4-oxoazetidine-1-sulfonic acid.

What is the SMILES notation for (2S,3R)-2-methoxycarbonyl-3-[[2-[(4-octyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-4-oxoazetidine-1-sulfonic acid?

The canonical SMILES for (2S,3R)-2-methoxycarbonyl-3-[[2-[(4-octyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-4-oxoazetidine-1-sulfonic acid is CCCCCCCCN1CCN(C(=O)NC(C(=O)N[C@H]2C(=O)N(S(=O)(=O)O)[C@@H]2C(=O)OC)c2cccs2)C(=O)C1=O.

What is the InChIKey of (2S,3R)-2-methoxycarbonyl-3-[[2-[(4-octyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-4-oxoazetidine-1-sulfonic acid?

The InChIKey is RUSAINFKUMTMSV-RWZMTBSZSA-N. The full InChI is InChI=1S/C24H33N5O10S2/c1-3-4-5-6-7-8-11-27-12-13-28(22(33)21(27)32)24(35)26-16(15-10-9-14-40-15)19(30)25-17-18(23(34)39-2)29(20(17)31)41(36,37)38/h9-10,14,16-18H,3-8,11-13H2,1-2H3,(H,25,30)(H,26,35)(H,36,37,38)/t16?,17-,18+/m1/s1.

What are the key properties of (2S,3R)-2-methoxycarbonyl-3-[[2-[(4-octyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-4-oxoazetidine-1-sulfonic acid?

(2S,3R)-2-methoxycarbonyl-3-[[2-[(4-octyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-4-oxoazetidine-1-sulfonic acid has a molecular weight of 615.69 g/mol, XLogP of 0.20, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-methoxycarbonyl-3-[[2-[(4-octyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 57050058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).