(8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(2-fluoro-6-methoxyphenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

C29H30FN5O6S — CID 169197955

About (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(2-fluoro-6-methoxyphenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

(8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(2-fluoro-6-methoxyphenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 169197955) has the molecular formula C29H30FN5O6S and a molecular weight of 595.65 g/mol. Its IUPAC name is (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(2-fluoro-6-methoxyphenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.

Molecular Properties

• Compound Name: (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(2-fluoro-6-methoxyphenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
• PubChem CID: 169197955
• Molecular Formula: C29H30FN5O6S
• Molecular Weight: 595.65 g/mol
• Exact Mass: 595.19
• IUPAC Name: (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(2-fluoro-6-methoxyphenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
• SMILES: [H]/N=C(\N)c1csc(CNC(=O)[C@@H]2CC3(CN2C(=O)CNC(=O)c2ccc(-c4c(F)cccc4OC)cc2)OCCO3)c1
• InChI: InChI=1S/C29H30FN5O6S/c1-39-23-4-2-3-21(30)25(23)17-5-7-18(8-6-17)27(37)34-14-24(36)35-16-29(40-9-10-41-29)12-22(35)28(38)33-13-20-11-19(15-42-20)26(31)32/h2-8,11,15,22H,9-10,12-14,16H2,1H3,(H3,31,32)(H,33,38)(H,34,37)/t22-/m0/s1
• InChIKey: JPALFKZOAGQTJC-QFIPXVFZSA-N
• XLogP: 2.24
• TPSA: 156.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.65
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	4
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-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(2-fluoro-6-methoxyphenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The IUPAC name of (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(2-fluoro-6-methoxyphenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (CID 169197955) is (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(2-fluoro-6-methoxyphenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.

What is the SMILES notation for (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(2-fluoro-6-methoxyphenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The canonical SMILES for (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(2-fluoro-6-methoxyphenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is [H]/N=C(\N)c1csc(CNC(=O)[C@@H]2CC3(CN2C(=O)CNC(=O)c2ccc(-c4c(F)cccc4OC)cc2)OCCO3)c1.

What is the InChIKey of (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(2-fluoro-6-methoxyphenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The InChIKey is JPALFKZOAGQTJC-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H30FN5O6S/c1-39-23-4-2-3-21(30)25(23)17-5-7-18(8-6-17)27(37)34-14-24(36)35-16-29(40-9-10-41-29)12-22(35)28(38)33-13-20-11-19(15-42-20)26(31)32/h2-8,11,15,22H,9-10,12-14,16H2,1H3,(H3,31,32)(H,33,38)(H,34,37)/t22-/m0/s1.

What are the key properties of (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(2-fluoro-6-methoxyphenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

(8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(2-fluoro-6-methoxyphenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 595.65 g/mol, XLogP of 2.24, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(2-fluoro-6-methoxyphenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 169197955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).