(1S,3S,5R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

C29H30FN5O5S — CID 170164757

About (1S,3S,5R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1S,3S,5R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 170164757) has the molecular formula C29H30FN5O5S and a molecular weight of 579.65 g/mol. Its IUPAC name is (1S,3S,5R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (1S,3S,5R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 170164757
• Molecular Formula: C29H30FN5O5S
• Molecular Weight: 579.65 g/mol
• Exact Mass: 579.20
• IUPAC Name: (1S,3S,5R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: [H]/N=C(\N)c1csc(C(C)NC(=O)[C@@H]2C[C@]3(CO)C[C@@H]3N2C(=O)CNC(=O)c2ccc(Oc3ccc(F)cc3)cc2)c1
• InChI: InChI=1S/C29H30FN5O5S/c1-16(23-10-18(14-41-23)26(31)32)34-28(39)22-11-29(15-36)12-24(29)35(22)25(37)13-33-27(38)17-2-6-20(7-3-17)40-21-8-4-19(30)5-9-21/h2-10,14,16,22,24,36H,11-13,15H2,1H3,(H3,31,32)(H,33,38)(H,34,39)/t16?,22-,24-,29+/m0/s1
• InChIKey: NMQSAKUSQAAJFY-NBQPDYSQSA-N
• XLogP: 2.92
• TPSA: 157.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.65
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	5
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 (1S,3S,5R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of (1S,3S,5R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 170164757) is (1S,3S,5R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for (1S,3S,5R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for (1S,3S,5R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is [H]/N=C(\N)c1csc(C(C)NC(=O)[C@@H]2C[C@]3(CO)C[C@@H]3N2C(=O)CNC(=O)c2ccc(Oc3ccc(F)cc3)cc2)c1.

What is the InChIKey of (1S,3S,5R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is NMQSAKUSQAAJFY-NBQPDYSQSA-N. The full InChI is InChI=1S/C29H30FN5O5S/c1-16(23-10-18(14-41-23)26(31)32)34-28(39)22-11-29(15-36)12-24(29)35(22)25(37)13-33-27(38)17-2-6-20(7-3-17)40-21-8-4-19(30)5-9-21/h2-10,14,16,22,24,36H,11-13,15H2,1H3,(H3,31,32)(H,33,38)(H,34,39)/t16?,22-,24-,29+/m0/s1.

What are the key properties of (1S,3S,5R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?

(1S,3S,5R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 579.65 g/mol, XLogP of 2.92, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,5R)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-[[4-(4-fluorophenoxy)benzoyl]amino]acetyl]-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 170164757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).