(8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(3-fluoro-4-pyridinyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

About (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(3-fluoro-4-pyridinyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

(8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(3-fluoro-4-pyridinyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 169199304) has the molecular formula C27H27FN6O5S and a molecular weight of 566.62 g/mol. Its IUPAC name is (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(3-fluoro-4-pyridinyl)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-(3-fluoro-4-pyridinyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
PubChem CID	169199304
Molecular Formula	C27H27FN6O5S
Molecular Weight	566.62 g/mol
Exact Mass	566.17
IUPAC Name	(8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(3-fluoro-4-pyridinyl)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(-c4ccncc4F)cc2)OCCO3)c1
InChI	InChI=1S/C27H27FN6O5S/c28-21-12-31-6-5-20(21)16-1-3-17(4-2-16)25(36)33-13-23(35)34-15-27(38-7-8-39-27)10-22(34)26(37)32-11-19-9-18(14-40-19)24(29)30/h1-6,9,12,14,22H,7-8,10-11,13,15H2,(H3,29,30)(H,32,37)(H,33,36)/t22-/m0/s1
InChIKey	NWZAODHOTYLOJS-QFIPXVFZSA-N
XLogP	1.62
TPSA	159.73 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.62
LogP ≤ 5	1.62
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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(3-fluoro-4-pyridinyl)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-(3-fluoro-4-pyridinyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (CID 169199304) is (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(3-fluoro-4-pyridinyl)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-(3-fluoro-4-pyridinyl)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-(3-fluoro-4-pyridinyl)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(-c4ccncc4F)cc2)OCCO3)c1.

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

The InChIKey is NWZAODHOTYLOJS-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H27FN6O5S/c28-21-12-31-6-5-20(21)16-1-3-17(4-2-16)25(36)33-13-23(35)34-15-27(38-7-8-39-27)10-22(34)26(37)32-11-19-9-18(14-40-19)24(29)30/h1-6,9,12,14,22H,7-8,10-11,13,15H2,(H3,29,30)(H,32,37)(H,33,36)/t22-/m0/s1.

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

(8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(3-fluoro-4-pyridinyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 566.62 g/mol, XLogP of 1.62, 8 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-(3-fluoro-4-pyridinyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 169199304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).