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

C23H27N5O6S — CID 170165176

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

(8S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[(4-hydroxybenzoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 170165176) has the molecular formula C23H27N5O6S and a molecular weight of 501.57 g/mol. Its IUPAC name is (8S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[(4-hydroxybenzoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.

Molecular Properties

• Compound Name: (8S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[(4-hydroxybenzoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
• PubChem CID: 170165176
• Molecular Formula: C23H27N5O6S
• Molecular Weight: 501.57 g/mol
• Exact Mass: 501.17
• IUPAC Name: (8S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[(4-hydroxybenzoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
• SMILES: [H]/N=C(\N)c1csc(C(C)NC(=O)[C@@H]2CC3(CN2C(=O)CNC(=O)c2ccc(O)cc2)OCCO3)c1
• InChI: InChI=1S/C23H27N5O6S/c1-13(18-8-15(11-35-18)20(24)25)27-22(32)17-9-23(33-6-7-34-23)12-28(17)19(30)10-26-21(31)14-2-4-16(29)5-3-14/h2-5,8,11,13,17,29H,6-7,9-10,12H2,1H3,(H3,24,25)(H,26,31)(H,27,32)/t13?,17-/m0/s1
• InChIKey: DLBQWQVTWKRUQE-RUINGEJQSA-N
• XLogP: 0.69
• TPSA: 167.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.57
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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 (8S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[(4-hydroxybenzoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The IUPAC name of (8S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[(4-hydroxybenzoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (CID 170165176) is (8S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[(4-hydroxybenzoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.

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

The canonical SMILES for (8S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[(4-hydroxybenzoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is [H]/N=C(\N)c1csc(C(C)NC(=O)[C@@H]2CC3(CN2C(=O)CNC(=O)c2ccc(O)cc2)OCCO3)c1.

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

The InChIKey is DLBQWQVTWKRUQE-RUINGEJQSA-N. The full InChI is InChI=1S/C23H27N5O6S/c1-13(18-8-15(11-35-18)20(24)25)27-22(32)17-9-23(33-6-7-34-23)12-28(17)19(30)10-26-21(31)14-2-4-16(29)5-3-14/h2-5,8,11,13,17,29H,6-7,9-10,12H2,1H3,(H3,24,25)(H,26,31)(H,27,32)/t13?,17-/m0/s1.

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

(8S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[(4-hydroxybenzoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 501.57 g/mol, XLogP of 0.69, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[(4-hydroxybenzoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 170165176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).