(8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[5-(2,4-difluorophenyl)-3-fluoropyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

C28H27F3N6O5S — CID 169198928

IUPAC(8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[5-(2,4-difluorophenyl)-3-fluoropyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
SMILES[H]/N=C(\N)c1csc([C@@H](C)NC(=O)[C@@H]2CC3(CN2C(=O)CNC(=O)c2ncc(-c4ccc(F)cc4F)cc2F)OCCO3)c1
InChIInChI=1S/C28H27F3N6O5S/c1-14(22-7-16(12-43-22)25(32)33)36-26(39)21-9-28(41-4-5-42-28)13-37(21)23(38)11-35-27(40)24-20(31)6-15(10-34-24)18-3-2-17(29)8-19(18)30/h2-3,6-8,10,12,14,21H,4-5,9,11,13H2,1H3,(H3,32,33)(H,35,40)(H,36,39)/t14-,21+/m1/s1
InChIKeyYTXQKSYZJQWENJ-SZNDQCEHSA-N
MW616.62 g/mol
LogP2.46
Rot. Bonds8

About (8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[5-(2,4-difluorophenyl)-3-fluoropyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

(8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[5-(2,4-difluorophenyl)-3-fluoropyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 169198928) has the molecular formula C28H27F3N6O5S and a molecular weight of 616.62 g/mol. Its IUPAC name is (8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[5-(2,4-difluorophenyl)-3-fluoropyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.

Molecular Properties

Compound Name(8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[5-(2,4-difluorophenyl)-3-fluoropyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
PubChem CID169198928
Molecular FormulaC28H27F3N6O5S
Molecular Weight616.62 g/mol
Exact Mass616.17
IUPAC Name(8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[5-(2,4-difluorophenyl)-3-fluoropyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
SMILES[H]/N=C(\N)c1csc([C@@H](C)NC(=O)[C@@H]2CC3(CN2C(=O)CNC(=O)c2ncc(-c4ccc(F)cc4F)cc2F)OCCO3)c1
InChIInChI=1S/C28H27F3N6O5S/c1-14(22-7-16(12-43-22)25(32)33)36-26(39)21-9-28(41-4-5-42-28)13-37(21)23(38)11-35-27(40)24-20(31)6-15(10-34-24)18-3-2-17(29)8-19(18)30/h2-3,6-8,10,12,14,21H,4-5,9,11,13H2,1H3,(H3,32,33)(H,35,40)(H,36,39)/t14-,21+/m1/s1
InChIKeyYTXQKSYZJQWENJ-SZNDQCEHSA-N
XLogP2.46
TPSA159.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.62
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[5-(2,4-difluorophenyl)-3-fluoropyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?
The IUPAC name of (8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[5-(2,4-difluorophenyl)-3-fluoropyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (CID 169198928) is (8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[5-(2,4-difluorophenyl)-3-fluoropyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.
What is the SMILES notation for (8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[5-(2,4-difluorophenyl)-3-fluoropyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?
The canonical SMILES for (8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[5-(2,4-difluorophenyl)-3-fluoropyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is [H]/N=C(\N)c1csc([C@@H](C)NC(=O)[C@@H]2CC3(CN2C(=O)CNC(=O)c2ncc(-c4ccc(F)cc4F)cc2F)OCCO3)c1.
What is the InChIKey of (8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[5-(2,4-difluorophenyl)-3-fluoropyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?
The InChIKey is YTXQKSYZJQWENJ-SZNDQCEHSA-N. The full InChI is InChI=1S/C28H27F3N6O5S/c1-14(22-7-16(12-43-22)25(32)33)36-26(39)21-9-28(41-4-5-42-28)13-37(21)23(38)11-35-27(40)24-20(31)6-15(10-34-24)18-3-2-17(29)8-19(18)30/h2-3,6-8,10,12,14,21H,4-5,9,11,13H2,1H3,(H3,32,33)(H,35,40)(H,36,39)/t14-,21+/m1/s1.
What are the key properties of (8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[5-(2,4-difluorophenyl)-3-fluoropyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?
(8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[5-(2,4-difluorophenyl)-3-fluoropyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 616.62 g/mol, XLogP of 2.46, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[5-(2,4-difluorophenyl)-3-fluoropyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 169198928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).