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

C28H28F2N6O5S — CID 169197917

IUPAC(8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[4-fluoro-5-(4-fluorophenyl)pyridine-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)c2cc(F)c(-c4ccc(F)cc4)cn2)OCCO3)c1
InChIInChI=1S/C28H28F2N6O5S/c1-15(23-8-17(13-42-23)25(31)32)35-27(39)22-10-28(40-6-7-41-28)14-36(22)24(37)12-34-26(38)21-9-20(30)19(11-33-21)16-2-4-18(29)5-3-16/h2-5,8-9,11,13,15,22H,6-7,10,12,14H2,1H3,(H3,31,32)(H,34,38)(H,35,39)/t15-,22+/m1/s1
InChIKeyQMSQEJKZBFRPPP-QRQCRPRQSA-N
MW598.63 g/mol
LogP2.32
Rot. Bonds8

About (8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[4-fluoro-5-(4-fluorophenyl)pyridine-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-[[4-fluoro-5-(4-fluorophenyl)pyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 169197917) has the molecular formula C28H28F2N6O5S and a molecular weight of 598.63 g/mol. Its IUPAC name is (8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[4-fluoro-5-(4-fluorophenyl)pyridine-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-[[4-fluoro-5-(4-fluorophenyl)pyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
PubChem CID169197917
Molecular FormulaC28H28F2N6O5S
Molecular Weight598.63 g/mol
Exact Mass598.18
IUPAC Name(8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[4-fluoro-5-(4-fluorophenyl)pyridine-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)c2cc(F)c(-c4ccc(F)cc4)cn2)OCCO3)c1
InChIInChI=1S/C28H28F2N6O5S/c1-15(23-8-17(13-42-23)25(31)32)35-27(39)22-10-28(40-6-7-41-28)14-36(22)24(37)12-34-26(38)21-9-20(30)19(11-33-21)16-2-4-18(29)5-3-16/h2-5,8-9,11,13,15,22H,6-7,10,12,14H2,1H3,(H3,31,32)(H,34,38)(H,35,39)/t15-,22+/m1/s1
InChIKeyQMSQEJKZBFRPPP-QRQCRPRQSA-N
XLogP2.32
TPSA159.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.63
LogP ≤ 52.32
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-[[4-fluoro-5-(4-fluorophenyl)pyridine-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-[[4-fluoro-5-(4-fluorophenyl)pyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (CID 169197917) is (8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[4-fluoro-5-(4-fluorophenyl)pyridine-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-[[4-fluoro-5-(4-fluorophenyl)pyridine-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-[[4-fluoro-5-(4-fluorophenyl)pyridine-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)c2cc(F)c(-c4ccc(F)cc4)cn2)OCCO3)c1.
What is the InChIKey of (8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[4-fluoro-5-(4-fluorophenyl)pyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?
The InChIKey is QMSQEJKZBFRPPP-QRQCRPRQSA-N. The full InChI is InChI=1S/C28H28F2N6O5S/c1-15(23-8-17(13-42-23)25(31)32)35-27(39)22-10-28(40-6-7-41-28)14-36(22)24(37)12-34-26(38)21-9-20(30)19(11-33-21)16-2-4-18(29)5-3-16/h2-5,8-9,11,13,15,22H,6-7,10,12,14H2,1H3,(H3,31,32)(H,34,38)(H,35,39)/t15-,22+/m1/s1.
What are the key properties of (8S)-N-[(1R)-1-(4-carbamimidoylthiophen-2-yl)ethyl]-7-[2-[[4-fluoro-5-(4-fluorophenyl)pyridine-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-[[4-fluoro-5-(4-fluorophenyl)pyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 598.63 g/mol, XLogP of 2.32, 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-[[4-fluoro-5-(4-fluorophenyl)pyridine-2-carbonyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 169197917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).