(1S,3S,5S)-5-(aminomethyl)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C30H30F2N6O3S — CID 170166452

About (1S,3S,5S)-5-(aminomethyl)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1S,3S,5S)-5-(aminomethyl)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 170166452) has the molecular formula C30H30F2N6O3S and a molecular weight of 592.67 g/mol. Its IUPAC name is (1S,3S,5S)-5-(aminomethyl)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (1S,3S,5S)-5-(aminomethyl)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 170166452
• Molecular Formula: C30H30F2N6O3S
• Molecular Weight: 592.67 g/mol
• Exact Mass: 592.21
• IUPAC Name: (1S,3S,5S)-5-(aminomethyl)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: [H]/N=C(\N)c1csc(C(C)NC(=O)[C@@H]2C[C@]3(CN)C[C@@H]3N2C(=O)CNC(=O)c2ccc3c(c2)-c2ccccc2C3(F)F)c1
• InChI: InChI=1S/C30H30F2N6O3S/c1-15(23-9-17(13-42-23)26(34)35)37-28(41)22-10-29(14-33)11-24(29)38(22)25(39)12-36-27(40)16-6-7-21-19(8-16)18-4-2-3-5-20(18)30(21,31)32/h2-9,13,15,22,24H,10-12,14,33H2,1H3,(H3,34,35)(H,36,40)(H,37,41)/t15?,22-,24-,29+/m0/s1
• InChIKey: RLBVGENASYKKAV-YKLATWBQSA-N
• XLogP: 3.08
• TPSA: 154.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.67
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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,5S)-5-(aminomethyl)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of (1S,3S,5S)-5-(aminomethyl)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 170166452) is (1S,3S,5S)-5-(aminomethyl)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for (1S,3S,5S)-5-(aminomethyl)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for (1S,3S,5S)-5-(aminomethyl)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is [H]/N=C(\N)c1csc(C(C)NC(=O)[C@@H]2C[C@]3(CN)C[C@@H]3N2C(=O)CNC(=O)c2ccc3c(c2)-c2ccccc2C3(F)F)c1.

What is the InChIKey of (1S,3S,5S)-5-(aminomethyl)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is RLBVGENASYKKAV-YKLATWBQSA-N. The full InChI is InChI=1S/C30H30F2N6O3S/c1-15(23-9-17(13-42-23)26(34)35)37-28(41)22-10-29(14-33)11-24(29)38(22)25(39)12-36-27(40)16-6-7-21-19(8-16)18-4-2-3-5-20(18)30(21,31)32/h2-9,13,15,22,24H,10-12,14,33H2,1H3,(H3,34,35)(H,36,40)(H,37,41)/t15?,22-,24-,29+/m0/s1.

What are the key properties of (1S,3S,5S)-5-(aminomethyl)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

(1S,3S,5S)-5-(aminomethyl)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 592.67 g/mol, XLogP of 3.08, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,5S)-5-(aminomethyl)-N-[1-(4-carbamimidoylthiophen-2-yl)ethyl]-2-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 170166452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).