(8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[3-fluoro-5-(4-methylphenyl)pyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

About (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[3-fluoro-5-(4-methylphenyl)pyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

(8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[3-fluoro-5-(4-methylphenyl)pyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 169199462) has the molecular formula C28H29FN6O5S and a molecular weight of 580.64 g/mol. Its IUPAC name is (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[3-fluoro-5-(4-methylphenyl)pyridine-2-carbonyl]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-[[3-fluoro-5-(4-methylphenyl)pyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
PubChem CID	169199462
Molecular Formula	C28H29FN6O5S
Molecular Weight	580.64 g/mol
Exact Mass	580.19
IUPAC Name	(8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[3-fluoro-5-(4-methylphenyl)pyridine-2-carbonyl]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)c2ncc(-c4ccc(C)cc4)cc2F)OCCO3)c1
InChI	InChI=1S/C28H29FN6O5S/c1-16-2-4-17(5-3-16)18-9-21(29)24(32-11-18)27(38)34-13-23(36)35-15-28(39-6-7-40-28)10-22(35)26(37)33-12-20-8-19(14-41-20)25(30)31/h2-5,8-9,11,14,22H,6-7,10,12-13,15H2,1H3,(H3,30,31)(H,33,37)(H,34,38)/t22-/m0/s1
InChIKey	PKNXPMOFWYTPMZ-QFIPXVFZSA-N
XLogP	1.93
TPSA	159.73 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.64
LogP ≤ 5	1.93
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-[[3-fluoro-5-(4-methylphenyl)pyridine-2-carbonyl]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-[[3-fluoro-5-(4-methylphenyl)pyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (CID 169199462) is (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[3-fluoro-5-(4-methylphenyl)pyridine-2-carbonyl]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-[[3-fluoro-5-(4-methylphenyl)pyridine-2-carbonyl]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-[[3-fluoro-5-(4-methylphenyl)pyridine-2-carbonyl]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)c2ncc(-c4ccc(C)cc4)cc2F)OCCO3)c1.

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

The InChIKey is PKNXPMOFWYTPMZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H29FN6O5S/c1-16-2-4-17(5-3-16)18-9-21(29)24(32-11-18)27(38)34-13-23(36)35-15-28(39-6-7-40-28)10-22(35)26(37)33-12-20-8-19(14-41-20)25(30)31/h2-5,8-9,11,14,22H,6-7,10,12-13,15H2,1H3,(H3,30,31)(H,33,37)(H,34,38)/t22-/m0/s1.

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

(8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[3-fluoro-5-(4-methylphenyl)pyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 580.64 g/mol, XLogP of 1.93, 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-[[3-fluoro-5-(4-methylphenyl)pyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 169199462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).