(8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[5-(2,4-difluorophenyl)-1,3-dihydroisoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

C29H29F2N5O4S — CID 169197840

About (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[5-(2,4-difluorophenyl)-1,3-dihydroisoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

(8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[5-(2,4-difluorophenyl)-1,3-dihydroisoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 169197840) has the molecular formula C29H29F2N5O4S and a molecular weight of 581.65 g/mol. Its IUPAC name is (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[5-(2,4-difluorophenyl)-1,3-dihydroisoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.

Molecular Properties

• Compound Name: (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[5-(2,4-difluorophenyl)-1,3-dihydroisoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
• PubChem CID: 169197840
• Molecular Formula: C29H29F2N5O4S
• Molecular Weight: 581.65 g/mol
• Exact Mass: 581.19
• IUPAC Name: (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[5-(2,4-difluorophenyl)-1,3-dihydroisoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
• SMILES: [H]/N=C(\N)c1csc(CNC(=O)[C@@H]2CC3(CN2C(=O)CN2Cc4ccc(-c5ccc(F)cc5F)cc4C2)OCCO3)c1
• InChI: InChI=1S/C29H29F2N5O4S/c30-21-3-4-23(24(31)9-21)17-1-2-18-12-35(13-19(18)7-17)14-26(37)36-16-29(39-5-6-40-29)10-25(36)28(38)34-11-22-8-20(15-41-22)27(32)33/h1-4,7-9,15,25H,5-6,10-14,16H2,(H3,32,33)(H,34,38)/t25-/m0/s1
• InChIKey: GMXNPYNTHFVWOX-VWLOTQADSA-N
• XLogP: 2.95
• TPSA: 120.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.65
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
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 (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[5-(2,4-difluorophenyl)-1,3-dihydroisoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The IUPAC name of (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[5-(2,4-difluorophenyl)-1,3-dihydroisoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (CID 169197840) is (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[5-(2,4-difluorophenyl)-1,3-dihydroisoindol-2-yl]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-[5-(2,4-difluorophenyl)-1,3-dihydroisoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The canonical SMILES for (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[5-(2,4-difluorophenyl)-1,3-dihydroisoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is [H]/N=C(\N)c1csc(CNC(=O)[C@@H]2CC3(CN2C(=O)CN2Cc4ccc(-c5ccc(F)cc5F)cc4C2)OCCO3)c1.

What is the InChIKey of (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[5-(2,4-difluorophenyl)-1,3-dihydroisoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

The InChIKey is GMXNPYNTHFVWOX-VWLOTQADSA-N. The full InChI is InChI=1S/C29H29F2N5O4S/c30-21-3-4-23(24(31)9-21)17-1-2-18-12-35(13-19(18)7-17)14-26(37)36-16-29(39-5-6-40-29)10-25(36)28(38)34-11-22-8-20(15-41-22)27(32)33/h1-4,7-9,15,25H,5-6,10-14,16H2,(H3,32,33)(H,34,38)/t25-/m0/s1.

What are the key properties of (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[5-(2,4-difluorophenyl)-1,3-dihydroisoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?

(8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[5-(2,4-difluorophenyl)-1,3-dihydroisoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 581.65 g/mol, XLogP of 2.95, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[5-(2,4-difluorophenyl)-1,3-dihydroisoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 169197840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).