N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[4-(2,4-dimethylphenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

C31H35N5O5S — CID 170165882

About N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[4-(2,4-dimethylphenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[4-(2,4-dimethylphenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 170165882) has the molecular formula C31H35N5O5S and a molecular weight of 589.72 g/mol. Its IUPAC name is N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[4-(2,4-dimethylphenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[4-(2,4-dimethylphenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
• PubChem CID: 170165882
• Molecular Formula: C31H35N5O5S
• Molecular Weight: 589.72 g/mol
• Exact Mass: 589.24
• IUPAC Name: N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[4-(2,4-dimethylphenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
• SMILES: [H]/N=C(\N)c1csc([C@@H](C)NC(=O)C2CC3(CN2C(=O)CNC(=O)c2ccc(-c4ccc(C)cc4C)cc2)OCCO3)c1
• InChI: InChI=1S/C31H35N5O5S/c1-18-4-9-24(19(2)12-18)21-5-7-22(8-6-21)29(38)34-15-27(37)36-17-31(40-10-11-41-31)14-25(36)30(39)35-20(3)26-13-23(16-42-26)28(32)33/h4-9,12-13,16,20,25H,10-11,14-15,17H2,1-3H3,(H3,32,33)(H,34,38)(H,35,39)/t20-,25?/m1/s1
• InChIKey: GNTYEQTWJXAQDA-VGOKPJQXSA-N
• XLogP: 3.27
• TPSA: 146.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.72
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[4-(2,4-dimethylphenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The IUPAC name of N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[4-(2,4-dimethylphenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (CID 170165882) is N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[4-(2,4-dimethylphenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.

What is the SMILES notation for N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[4-(2,4-dimethylphenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The canonical SMILES for N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[4-(2,4-dimethylphenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is [H]/N=C(\N)c1csc([C@@H](C)NC(=O)C2CC3(CN2C(=O)CNC(=O)c2ccc(-c4ccc(C)cc4C)cc2)OCCO3)c1.

What is the InChIKey of N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[4-(2,4-dimethylphenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The InChIKey is GNTYEQTWJXAQDA-VGOKPJQXSA-N. The full InChI is InChI=1S/C31H35N5O5S/c1-18-4-9-24(19(2)12-18)21-5-7-22(8-6-21)29(38)34-15-27(37)36-17-31(40-10-11-41-31)14-25(36)30(39)35-20(3)26-13-23(16-42-26)28(32)33/h4-9,12-13,16,20,25H,10-11,14-15,17H2,1-3H3,(H3,32,33)(H,34,38)(H,35,39)/t20-,25?/m1/s1.

What are the key properties of N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[4-(2,4-dimethylphenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[4-(2,4-dimethylphenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 589.72 g/mol, XLogP of 3.27, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[4-(2,4-dimethylphenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 170165882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).