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

C28H29FN6O5S — CID 169198090

IUPAC(8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(6-fluoro-2-methyl-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)nc4C)cc2)OCCO3)c1
InChIInChI=1S/C28H29FN6O5S/c1-16-21(6-7-23(29)34-16)17-2-4-18(5-3-17)26(37)33-13-24(36)35-15-28(39-8-9-40-28)11-22(35)27(38)32-12-20-10-19(14-41-20)25(30)31/h2-7,10,14,22H,8-9,11-13,15H2,1H3,(H3,30,31)(H,32,38)(H,33,37)/t22-/m0/s1
InChIKeyOQFJEHLVGFCFCC-QFIPXVFZSA-N
MW580.64 g/mol
LogP1.93
Rot. Bonds8

About (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(6-fluoro-2-methyl-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-2-methyl-3-pyridinyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 169198090) 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-[[4-(6-fluoro-2-methyl-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-2-methyl-3-pyridinyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
PubChem CID169198090
Molecular FormulaC28H29FN6O5S
Molecular Weight580.64 g/mol
Exact Mass580.19
IUPAC Name(8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(6-fluoro-2-methyl-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)nc4C)cc2)OCCO3)c1
InChIInChI=1S/C28H29FN6O5S/c1-16-21(6-7-23(29)34-16)17-2-4-18(5-3-17)26(37)33-13-24(36)35-15-28(39-8-9-40-28)11-22(35)27(38)32-12-20-10-19(14-41-20)25(30)31/h2-7,10,14,22H,8-9,11-13,15H2,1H3,(H3,30,31)(H,32,38)(H,33,37)/t22-/m0/s1
InChIKeyOQFJEHLVGFCFCC-QFIPXVFZSA-N
XLogP1.93
TPSA159.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.64
LogP ≤ 51.93
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-2-methyl-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-2-methyl-3-pyridinyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (CID 169198090) is (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(6-fluoro-2-methyl-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-2-methyl-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-2-methyl-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)nc4C)cc2)OCCO3)c1.
What is the InChIKey of (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(6-fluoro-2-methyl-3-pyridinyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?
The InChIKey is OQFJEHLVGFCFCC-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H29FN6O5S/c1-16-21(6-7-23(29)34-16)17-2-4-18(5-3-17)26(37)33-13-24(36)35-15-28(39-8-9-40-28)11-22(35)27(38)32-12-20-10-19(14-41-20)25(30)31/h2-7,10,14,22H,8-9,11-13,15H2,1H3,(H3,30,31)(H,32,38)(H,33,37)/t22-/m0/s1.
What are the key properties of (8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(6-fluoro-2-methyl-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-2-methyl-3-pyridinyl)benzoyl]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-[[4-(6-fluoro-2-methyl-3-pyridinyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 169198090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).