(8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(6-fluoro-3-pyridinyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

C27H27FN6O5S — CID 169198426

IUPAC(8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(6-fluoro-3-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(-c4ccc(F)nc4)cc2)OCCO3)c1
InChIInChI=1S/C27H27FN6O5S/c28-22-6-5-18(11-31-22)16-1-3-17(4-2-16)25(36)33-13-23(35)34-15-27(38-7-8-39-27)10-21(34)26(37)32-12-20-9-19(14-40-20)24(29)30/h1-6,9,11,14,21H,7-8,10,12-13,15H2,(H3,29,30)(H,32,37)(H,33,36)/t21-/m0/s1
InChIKeyALYBZWPPTRJOQP-NRFANRHFSA-N
MW566.62 g/mol
LogP1.62
Rot. Bonds8

About (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(6-fluoro-3-pyridinyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

(8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(6-fluoro-3-pyridinyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 169198426) 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-(6-fluoro-3-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-(6-fluoro-3-pyridinyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
PubChem CID169198426
Molecular FormulaC27H27FN6O5S
Molecular Weight566.62 g/mol
Exact Mass566.17
IUPAC Name(8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(6-fluoro-3-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(-c4ccc(F)nc4)cc2)OCCO3)c1
InChIInChI=1S/C27H27FN6O5S/c28-22-6-5-18(11-31-22)16-1-3-17(4-2-16)25(36)33-13-23(35)34-15-27(38-7-8-39-27)10-21(34)26(37)32-12-20-9-19(14-40-20)24(29)30/h1-6,9,11,14,21H,7-8,10,12-13,15H2,(H3,29,30)(H,32,37)(H,33,36)/t21-/m0/s1
InChIKeyALYBZWPPTRJOQP-NRFANRHFSA-N
XLogP1.62
TPSA159.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.62
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(6-fluoro-3-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-(6-fluoro-3-pyridinyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (CID 169198426) is (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(6-fluoro-3-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-(6-fluoro-3-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-(6-fluoro-3-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(-c4ccc(F)nc4)cc2)OCCO3)c1.
What is the InChIKey of (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(6-fluoro-3-pyridinyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?
The InChIKey is ALYBZWPPTRJOQP-NRFANRHFSA-N. The full InChI is InChI=1S/C27H27FN6O5S/c28-22-6-5-18(11-31-22)16-1-3-17(4-2-16)25(36)33-13-23(35)34-15-27(38-7-8-39-27)10-21(34)26(37)32-12-20-9-19(14-40-20)24(29)30/h1-6,9,11,14,21H,7-8,10,12-13,15H2,(H3,29,30)(H,32,37)(H,33,36)/t21-/m0/s1.
What are the key properties of (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(6-fluoro-3-pyridinyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?
(8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(6-fluoro-3-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-(6-fluoro-3-pyridinyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 169198426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).